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_500-4f38a3b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_500-4f38a3b6/inputs/seq.fa: 2 curr_seq: _UAAAUGGAUUAAGGGCGGUGC_ curr_seq: _GCACCGCCCUUAAUCCAUUUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAAUGGAUUAAGGGCGGUGC chainId: B, chainSeq: GCACCGCCCUUAAUCCAUUUA 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_500-4f38a3b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_500-4f38a3b6/inputs/seq.fa: 2 curr_seq: _UAAAUGGAUUAAGGGCGGUGC_ curr_seq: _GCACCGCCCUUAAUCCAUUUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAAUGGAUUAAGGGCGGUGC chainId: B, chainSeq: GCACCGCCCUUAAUCCAUUUA 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_500-4f38a3b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_500-4f38a3b6/inputs/seq.fa: 2 curr_seq: _UAAAUGGAUUAAGGGCGGUGC_ curr_seq: _GCACCGCCCUUAAUCCAUUUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAAUGGAUUAAGGGCGGUGC chainId: B, chainSeq: GCACCGCCCUUAAUCCAUUUA 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_500-4f38a3b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_500-4f38a3b6/inputs/seq.fa: 2 curr_seq: _UAAAUGGAUUAAGGGCGGUGC_ curr_seq: _GCACCGCCCUUAAUCCAUUUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAAUGGAUUAAGGGCGGUGC chainId: B, chainSeq: GCACCGCCCUUAAUCCAUUUA 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_500-4f38a3b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_500-4f38a3b6/inputs/seq.fa: 2 curr_seq: _UAAAUGGAUUAAGGGCGGUGC_ curr_seq: _GCACCGCCCUUAAUCCAUUUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAAUGGAUUAAGGGCGGUGC chainId: B, chainSeq: GCACCGCCCUUAAUCCAUUUA 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_500-4f38a3b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_500-4f38a3b6/inputs/seq.fa: 2 curr_seq: _UAAAUGGAUUAAGGGCGGUGC_ curr_seq: _GCACCGCCCUUAAUCCAUUUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAAUGGAUUAAGGGCGGUGC chainId: B, chainSeq: GCACCGCCCUUAAUCCAUUUA 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_500-4f38a3b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_500-4f38a3b6/inputs/seq.fa: 2 curr_seq: _UAAAUGGAUUAAGGGCGGUGC_ curr_seq: _GCACCGCCCUUAAUCCAUUUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAAUGGAUUAAGGGCGGUGC chainId: B, chainSeq: GCACCGCCCUUAAUCCAUUUA 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_500-4f38a3b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_500-4f38a3b6/inputs/seq.fa: 2 curr_seq: _UAAAUGGAUUAAGGGCGGUGC_ curr_seq: _GCACCGCCCUUAAUCCAUUUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAAUGGAUUAAGGGCGGUGC chainId: B, chainSeq: GCACCGCCCUUAAUCCAUUUA 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_500-4f38a3b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_500-4f38a3b6/inputs/seq.fa: 2 curr_seq: _UAAAUGGAUUAAGGGCGGUGC_ curr_seq: _GCACCGCCCUUAAUCCAUUUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAAUGGAUUAAGGGCGGUGC chainId: B, chainSeq: GCACCGCCCUUAAUCCAUUUA 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_500-4f38a3b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_500-4f38a3b6/inputs/seq.fa: 2 curr_seq: _UAAAUGGAUUAAGGGCGGUGC_ curr_seq: _GCACCGCCCUUAAUCCAUUUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAAAUGGAUUAAGGGCGGUGC chainId: B, chainSeq: GCACCGCCCUUAAUCCAUUUA 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: 659.106095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.106095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.394887 (E_RNA) where: Base-Base interactions energy: 4.131 where: short stacking energy: 4.131 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.745 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 659.106095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.106095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.394887 (E_RNA) where: Base-Base interactions energy: 4.131 where: short stacking energy: 4.131 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.745 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 659.106095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.106095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.394887 (E_RNA) where: Base-Base interactions energy: 4.131 where: short stacking energy: 4.131 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 659.106095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.106095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.394887 (E_RNA) where: Base-Base interactions energy: 4.131 where: short stacking energy: 4.131 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 659.106095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.106095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.394887 (E_RNA) where: Base-Base interactions energy: 4.131 where: short stacking energy: 4.131 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.745 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 659.106095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.106095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.394887 (E_RNA) where: Base-Base interactions energy: 4.131 where: short stacking energy: 4.131 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.745 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 659.106095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.106095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.394887 (E_RNA) where: Base-Base interactions energy: 4.131 where: short stacking energy: 4.131 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.745 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 659.106095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.106095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.394887 (E_RNA) where: Base-Base interactions energy: 4.131 where: short stacking energy: 4.131 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.745 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 659.106095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.106095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.394887 (E_RNA) where: Base-Base interactions energy: 4.131 where: short stacking energy: 4.131 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.745 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 659.106095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.106095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.394887 (E_RNA) where: Base-Base interactions energy: 4.131 where: short stacking energy: 4.131 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.745 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -319.628992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.628992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.524694 (E_RNA) where: Base-Base interactions energy: -227.760 where: short stacking energy: -71.516 Base-Backbone interact. energy: -0.388 local terms energy: -105.011013 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: -20.696 Dist. restrs. and SS energy: 8.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.634 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -376.775297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.775297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.874987 (E_RNA) where: Base-Base interactions energy: -272.824 where: short stacking energy: -85.029 Base-Backbone interact. energy: -0.941 local terms energy: -115.110220 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 12.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -381.743502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.743502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.772171 (E_RNA) where: Base-Base interactions energy: -295.286 where: short stacking energy: -95.357 Base-Backbone interact. energy: -0.542 local terms energy: -94.944172 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -316.013347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.013347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.110307 (E_RNA) where: Base-Base interactions energy: -214.639 where: short stacking energy: -86.070 Base-Backbone interact. energy: -0.124 local terms energy: -118.466047 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 16.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -268.074603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.074603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.047866 (E_RNA) where: Base-Base interactions energy: -184.059 where: short stacking energy: -69.449 Base-Backbone interact. energy: -0.702 local terms energy: -101.928179 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 17.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -326.635558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.635558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.167837 (E_RNA) where: Base-Base interactions energy: -228.857 where: short stacking energy: -77.802 Base-Backbone interact. energy: -0.263 local terms energy: -105.870911 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -308.324536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.324536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.709727 (E_RNA) where: Base-Base interactions energy: -246.053 where: short stacking energy: -84.383 Base-Backbone interact. energy: -0.216 local terms energy: -75.440386 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -1.971 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 13.385 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -296.946089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.946089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.638539 (E_RNA) where: Base-Base interactions energy: -208.852 where: short stacking energy: -73.176 Base-Backbone interact. energy: -0.157 local terms energy: -100.630476 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 12.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -275.194137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.194137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.748099 (E_RNA) where: Base-Base interactions energy: -201.647 where: short stacking energy: -63.223 Base-Backbone interact. energy: -0.537 local terms energy: -91.934225 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 17.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -306.803931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.803931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.982659 (E_RNA) where: Base-Base interactions energy: -219.647 where: short stacking energy: -81.860 Base-Backbone interact. energy: -0.442 local terms energy: -98.991891 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 12.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -399.752348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.752348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.553377 (E_RNA) where: Base-Base interactions energy: -294.619 where: short stacking energy: -85.384 Base-Backbone interact. energy: -0.911 local terms energy: -109.770146 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -430.622337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.622337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.832858 (E_RNA) where: Base-Base interactions energy: -319.608 where: short stacking energy: -100.850 Base-Backbone interact. energy: -2.502 local terms energy: -118.461326 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -421.845286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.845286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.399354 (E_RNA) where: Base-Base interactions energy: -331.367 where: short stacking energy: -109.238 Base-Backbone interact. energy: -0.785 local terms energy: -98.248075 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 8.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -373.588446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.588446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.272589 (E_RNA) where: Base-Base interactions energy: -277.338 where: short stacking energy: -93.284 Base-Backbone interact. energy: -1.180 local terms energy: -104.131151 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -355.265824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.265824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.366161 (E_RNA) where: Base-Base interactions energy: -264.982 where: short stacking energy: -87.978 Base-Backbone interact. energy: -0.363 local terms energy: -105.020712 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 15.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -366.650375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.650375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.343264 (E_RNA) where: Base-Base interactions energy: -284.882 where: short stacking energy: -100.152 Base-Backbone interact. energy: -0.366 local terms energy: -92.437460 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 10.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -310.589814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.589814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.018427 (E_RNA) where: Base-Base interactions energy: -226.370 where: short stacking energy: -80.337 Base-Backbone interact. energy: -0.636 local terms energy: -99.012768 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 15.429 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -373.655703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.655703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.016045 (E_RNA) where: Base-Base interactions energy: -275.754 where: short stacking energy: -89.519 Base-Backbone interact. energy: 0.460 local terms energy: -110.877025 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 10.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -305.497062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.497062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.987040 (E_RNA) where: Base-Base interactions energy: -228.922 where: short stacking energy: -71.599 Base-Backbone interact. energy: -0.173 local terms energy: -93.931347 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 14.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -379.578097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.578097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.101729 (E_RNA) where: Base-Base interactions energy: -272.107 where: short stacking energy: -95.604 Base-Backbone interact. energy: -0.253 local terms energy: -116.279765 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -479.547072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.547072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.576196 (E_RNA) where: Base-Base interactions energy: -371.817 where: short stacking energy: -115.225 Base-Backbone interact. energy: -0.693 local terms energy: -109.270568 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -473.235565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.235565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.647454 (E_RNA) where: Base-Base interactions energy: -354.490 where: short stacking energy: -117.021 Base-Backbone interact. energy: -0.454 local terms energy: -125.998599 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -443.453884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.453884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.204012 (E_RNA) where: Base-Base interactions energy: -328.756 where: short stacking energy: -116.016 Base-Backbone interact. energy: -1.199 local terms energy: -117.248528 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -416.441584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.441584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.954682 (E_RNA) where: Base-Base interactions energy: -325.183 where: short stacking energy: -108.560 Base-Backbone interact. energy: -0.013 local terms energy: -102.898435 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 7.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -390.675071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.675071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.859566 (E_RNA) where: Base-Base interactions energy: -295.452 where: short stacking energy: -107.833 Base-Backbone interact. energy: -0.152 local terms energy: -110.999748 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 15.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -392.983411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.983411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.330670 (E_RNA) where: Base-Base interactions energy: -295.403 where: short stacking energy: -105.350 Base-Backbone interact. energy: -0.181 local terms energy: -107.747020 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 10.347 (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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -383.928210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.928210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.663561 (E_RNA) where: Base-Base interactions energy: -293.757 where: short stacking energy: -107.587 Base-Backbone interact. energy: -0.822 local terms energy: -107.128027 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 13.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -398.139939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.139939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.948650 (E_RNA) where: Base-Base interactions energy: -317.962 where: short stacking energy: -99.700 Base-Backbone interact. energy: -0.681 local terms energy: -87.713723 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -426.392521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.392521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.775694 (E_RNA) where: Base-Base interactions energy: -329.075 where: short stacking energy: -122.275 Base-Backbone interact. energy: -0.350 local terms energy: -110.489438 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 12.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -304.501869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.501869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.286535 (E_RNA) where: Base-Base interactions energy: -218.059 where: short stacking energy: -74.186 Base-Backbone interact. energy: -0.312 local terms energy: -101.677672 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 14.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -494.206962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.206962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.041087 (E_RNA) where: Base-Base interactions energy: -358.093 where: short stacking energy: -112.319 Base-Backbone interact. energy: -0.101 local terms energy: -139.323152 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -473.428771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.428771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.882442 (E_RNA) where: Base-Base interactions energy: -352.873 where: short stacking energy: -116.140 Base-Backbone interact. energy: -1.361 local terms energy: -122.647712 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -443.935939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.935939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.307468 (E_RNA) where: Base-Base interactions energy: -338.804 where: short stacking energy: -115.514 Base-Backbone interact. energy: -0.288 local terms energy: -108.242677 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -418.349807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.349807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.541449 (E_RNA) where: Base-Base interactions energy: -317.215 where: short stacking energy: -114.320 Base-Backbone interact. energy: -0.033 local terms energy: -110.491361 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -20.965 Dist. restrs. and SS energy: 9.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -397.213916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.213916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.684588 (E_RNA) where: Base-Base interactions energy: -296.932 where: short stacking energy: -105.809 Base-Backbone interact. energy: -0.709 local terms energy: -109.537225 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 9.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -443.645723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.645723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.454441 (E_RNA) where: Base-Base interactions energy: -327.970 where: short stacking energy: -108.665 Base-Backbone interact. energy: -0.834 local terms energy: -121.772540 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -404.975872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.975872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.209997 (E_RNA) where: Base-Base interactions energy: -303.560 where: short stacking energy: -104.586 Base-Backbone interact. energy: -0.295 local terms energy: -108.574142 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -464.544303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.544303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.008015 (E_RNA) where: Base-Base interactions energy: -370.620 where: short stacking energy: -135.436 Base-Backbone interact. energy: -0.175 local terms energy: -96.941972 where: bonds (distance) C4'-P energy: -6.033 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -388.535959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.535959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.552015 (E_RNA) where: Base-Base interactions energy: -286.536 where: short stacking energy: -104.597 Base-Backbone interact. energy: 1.302 local terms energy: -114.318862 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 11.016 (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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -332.732760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.732760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.717127 (E_RNA) where: Base-Base interactions energy: -237.907 where: short stacking energy: -100.430 Base-Backbone interact. energy: -0.912 local terms energy: -107.897852 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 13.984 (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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -489.286302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.286302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.663340 (E_RNA) where: Base-Base interactions energy: -357.740 where: short stacking energy: -121.206 Base-Backbone interact. energy: -0.446 local terms energy: -135.477209 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -30.803 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -493.744050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.744050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.513685 (E_RNA) where: Base-Base interactions energy: -364.412 where: short stacking energy: -118.422 Base-Backbone interact. energy: -0.612 local terms energy: -132.489745 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 3.770 (S_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: 6 Temperature: 1.000000 Total energy: -451.794622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.794622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.398224 (E_RNA) where: Base-Base interactions energy: -339.296 where: short stacking energy: -107.981 Base-Backbone interact. energy: -1.362 local terms energy: -114.739432 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -23.346 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: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -409.885614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.885614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.220834 (E_RNA) where: Base-Base interactions energy: -306.771 where: short stacking energy: -108.880 Base-Backbone interact. energy: -0.277 local terms energy: -111.172540 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -443.173462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.173462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.564669 (E_RNA) where: Base-Base interactions energy: -322.594 where: short stacking energy: -101.019 Base-Backbone interact. energy: -0.374 local terms energy: -122.597137 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -380.293745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.293745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.266378 (E_RNA) where: Base-Base interactions energy: -282.713 where: short stacking energy: -100.151 Base-Backbone interact. energy: -1.708 local terms energy: -105.845643 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 9.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -515.120495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.120495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.676642 (E_RNA) where: Base-Base interactions energy: -377.963 where: short stacking energy: -145.142 Base-Backbone interact. energy: -0.003 local terms energy: -137.710727 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -45.700 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: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -392.235937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.235937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.178329 (E_RNA) where: Base-Base interactions energy: -298.071 where: short stacking energy: -108.780 Base-Backbone interact. energy: 1.503 local terms energy: -101.611020 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -431.162727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.162727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.197839 (E_RNA) where: Base-Base interactions energy: -317.905 where: short stacking energy: -115.911 Base-Backbone interact. energy: 2.704 local terms energy: -121.996670 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 6.035 (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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -352.040702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.040702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.357504 (E_RNA) where: Base-Base interactions energy: -255.672 where: short stacking energy: -104.318 Base-Backbone interact. energy: -0.180 local terms energy: -112.504933 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 16.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -491.133381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.133381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.369012 (E_RNA) where: Base-Base interactions energy: -363.858 where: short stacking energy: -122.085 Base-Backbone interact. energy: -1.903 local terms energy: -127.608778 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 2.236 (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: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -492.714720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.714720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.023734 (E_RNA) where: Base-Base interactions energy: -364.674 where: short stacking energy: -126.968 Base-Backbone interact. energy: -1.349 local terms energy: -133.001075 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -436.885755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.885755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.986880 (E_RNA) where: Base-Base interactions energy: -330.198 where: short stacking energy: -113.846 Base-Backbone interact. energy: 0.489 local terms energy: -113.839312 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -453.465648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.465648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.019943 (E_RNA) where: Base-Base interactions energy: -327.595 where: short stacking energy: -112.782 Base-Backbone interact. energy: -0.807 local terms energy: -129.617688 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -32.659 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: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -418.358564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.358564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.289797 (E_RNA) where: Base-Base interactions energy: -304.096 where: short stacking energy: -108.426 Base-Backbone interact. energy: -0.723 local terms energy: -118.471210 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -541.052621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.052621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.665987 (E_RNA) where: Base-Base interactions energy: -399.630 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.002 local terms energy: -142.033750 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -42.446 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: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -379.579707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.579707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.177621 (E_RNA) where: Base-Base interactions energy: -274.017 where: short stacking energy: -83.778 Base-Backbone interact. energy: -0.766 local terms energy: -115.394341 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 10.598 (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: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -414.524575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.524575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.262366 (E_RNA) where: Base-Base interactions energy: -308.317 where: short stacking energy: -101.693 Base-Backbone interact. energy: -0.611 local terms energy: -115.333879 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 9.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -405.676443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.676443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.554488 (E_RNA) where: Base-Base interactions energy: -296.160 where: short stacking energy: -106.427 Base-Backbone interact. energy: 2.362 local terms energy: -119.757038 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 7.878 (S_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: 7 Temperature: 1.350000 Total energy: -355.834654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.834654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.268615 (E_RNA) where: Base-Base interactions energy: -265.627 where: short stacking energy: -69.991 Base-Backbone interact. energy: 1.060 local terms energy: -105.073556 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 13.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -489.963777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.963777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.580351 (E_RNA) where: Base-Base interactions energy: -361.805 where: short stacking energy: -117.305 Base-Backbone interact. energy: -0.079 local terms energy: -130.739957 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -476.816262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.816262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.554780 (E_RNA) where: Base-Base interactions energy: -353.138 where: short stacking energy: -114.127 Base-Backbone interact. energy: -0.308 local terms energy: -127.284902 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -470.805012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.805012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.859447 (E_RNA) where: Base-Base interactions energy: -355.164 where: short stacking energy: -117.173 Base-Backbone interact. energy: 2.463 local terms energy: -126.158200 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 8.054 (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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -440.898264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.898264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.406706 (E_RNA) where: Base-Base interactions energy: -324.432 where: short stacking energy: -117.858 Base-Backbone interact. energy: -1.212 local terms energy: -121.762372 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 6.508 (S_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: 8 Temperature: 1.100000 Total energy: -534.190386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.190386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.661854 (E_RNA) where: Base-Base interactions energy: -396.958 where: short stacking energy: -141.292 Base-Backbone interact. energy: -0.204 local terms energy: -137.499143 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -406.738889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.738889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.949866 (E_RNA) where: Base-Base interactions energy: -317.643 where: short stacking energy: -99.943 Base-Backbone interact. energy: -0.511 local terms energy: -99.796341 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 11.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -449.285020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.285020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.911676 (E_RNA) where: Base-Base interactions energy: -330.796 where: short stacking energy: -119.685 Base-Backbone interact. energy: -0.354 local terms energy: -127.196907 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -434.457917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.457917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.113261 (E_RNA) where: Base-Base interactions energy: -324.424 where: short stacking energy: -128.591 Base-Backbone interact. energy: -0.018 local terms energy: -121.670872 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 11.655 (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: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -433.434347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.434347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.784301 (E_RNA) where: Base-Base interactions energy: -339.399 where: short stacking energy: -129.267 Base-Backbone interact. energy: -0.211 local terms energy: -105.175043 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 11.350 (S_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: 8 Temperature: 1.350000 Total energy: -350.837085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.837085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.928191 (E_RNA) where: Base-Base interactions energy: -259.577 where: short stacking energy: -95.849 Base-Backbone interact. energy: -0.192 local terms energy: -103.695566 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -3.516 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 12.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -499.628834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.628834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.115232 (E_RNA) where: Base-Base interactions energy: -357.805 where: short stacking energy: -124.419 Base-Backbone interact. energy: 0.380 local terms energy: -143.690684 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -475.421185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.421185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.671030 (E_RNA) where: Base-Base interactions energy: -354.442 where: short stacking energy: -115.892 Base-Backbone interact. energy: -0.453 local terms energy: -121.775247 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -28.152 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: 3, replica: 8 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -501.751800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.751800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.963714 (E_RNA) where: Base-Base interactions energy: -381.052 where: short stacking energy: -131.408 Base-Backbone interact. energy: -0.108 local terms energy: -122.803634 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -537.700249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.700249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.728850 (E_RNA) where: Base-Base interactions energy: -402.271 where: short stacking energy: -145.625 Base-Backbone interact. energy: -0.720 local terms energy: -137.738034 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -443.161514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.161514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.372623 (E_RNA) where: Base-Base interactions energy: -343.842 where: short stacking energy: -121.294 Base-Backbone interact. energy: -0.000 local terms energy: -105.530797 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -26.382 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: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -448.955311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.955311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.658324 (E_RNA) where: Base-Base interactions energy: -325.126 where: short stacking energy: -113.706 Base-Backbone interact. energy: 2.191 local terms energy: -132.981154 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -404.708246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.708246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.039043 (E_RNA) where: Base-Base interactions energy: -315.009 where: short stacking energy: -104.715 Base-Backbone interact. energy: 3.243 local terms energy: -102.273567 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 9.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -462.101924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.101924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.631554 (E_RNA) where: Base-Base interactions energy: -331.753 where: short stacking energy: -128.216 Base-Backbone interact. energy: -0.474 local terms energy: -136.404536 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 6.530 (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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -443.967311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.967311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.695562 (E_RNA) where: Base-Base interactions energy: -341.300 where: short stacking energy: -130.396 Base-Backbone interact. energy: -1.144 local terms energy: -109.251680 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -36.949 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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -353.446641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.446641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.503260 (E_RNA) where: Base-Base interactions energy: -263.509 where: short stacking energy: -91.629 Base-Backbone interact. energy: -1.098 local terms energy: -100.895722 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 12.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -487.473393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.473393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.948241 (E_RNA) where: Base-Base interactions energy: -362.360 where: short stacking energy: -115.967 Base-Backbone interact. energy: -0.082 local terms energy: -126.505779 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -500.838155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.838155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.656605 (E_RNA) where: Base-Base interactions energy: -371.976 where: short stacking energy: -118.317 Base-Backbone interact. energy: -0.247 local terms energy: -130.641555 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -547.754354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.754354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.792308 (E_RNA) where: Base-Base interactions energy: -405.142 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.020 local terms energy: -143.629985 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -520.245578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.245578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.283540 (E_RNA) where: Base-Base interactions energy: -380.169 where: short stacking energy: -122.442 Base-Backbone interact. energy: -0.032 local terms energy: -143.081807 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -474.890631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.890631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.173308 (E_RNA) where: Base-Base interactions energy: -347.966 where: short stacking energy: -130.131 Base-Backbone interact. energy: 0.194 local terms energy: -133.401646 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 6.283 (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: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -421.979890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.979890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.539836 (E_RNA) where: Base-Base interactions energy: -321.561 where: short stacking energy: -118.088 Base-Backbone interact. energy: 1.043 local terms energy: -111.021710 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -478.153642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.153642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.343801 (E_RNA) where: Base-Base interactions energy: -349.686 where: short stacking energy: -137.570 Base-Backbone interact. energy: -0.132 local terms energy: -133.587581 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -409.708225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.708225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.945780 (E_RNA) where: Base-Base interactions energy: -308.428 where: short stacking energy: -112.259 Base-Backbone interact. energy: 0.444 local terms energy: -105.962347 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -499.180755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.180755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.045828 (E_RNA) where: Base-Base interactions energy: -367.112 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.688 local terms energy: -133.245365 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -42.043 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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -337.114719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.114719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.383397 (E_RNA) where: Base-Base interactions energy: -242.641 where: short stacking energy: -88.455 Base-Backbone interact. energy: 1.216 local terms energy: -113.958596 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 18.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -488.987224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.987224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.177472 (E_RNA) where: Base-Base interactions energy: -358.153 where: short stacking energy: -121.040 Base-Backbone interact. energy: -0.643 local terms energy: -133.381019 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -557.242349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.242349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.160473 (E_RNA) where: Base-Base interactions energy: -414.093 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.287 local terms energy: -143.780540 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -43.126 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -474.560950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.560950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.911680 (E_RNA) where: Base-Base interactions energy: -358.608 where: short stacking energy: -122.029 Base-Backbone interact. energy: -0.761 local terms energy: -119.542879 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -530.453312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.453312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.063831 (E_RNA) where: Base-Base interactions energy: -383.203 where: short stacking energy: -138.054 Base-Backbone interact. energy: -0.004 local terms energy: -150.269985 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -496.029033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.029033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.672483 (E_RNA) where: Base-Base interactions energy: -364.961 where: short stacking energy: -130.477 Base-Backbone interact. energy: -0.987 local terms energy: -137.723621 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -484.206026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.206026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.787017 (E_RNA) where: Base-Base interactions energy: -352.502 where: short stacking energy: -136.296 Base-Backbone interact. energy: -0.056 local terms energy: -138.229136 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 6.581 (S_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: 11 Temperature: 1.200000 Total energy: -407.415101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.415101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.621608 (E_RNA) where: Base-Base interactions energy: -309.192 where: short stacking energy: -111.946 Base-Backbone interact. energy: 1.121 local terms energy: -111.551066 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 12.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -537.317883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.317883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.320134 (E_RNA) where: Base-Base interactions energy: -408.941 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.196 local terms energy: -129.183209 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -403.627815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.627815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.505068 (E_RNA) where: Base-Base interactions energy: -303.989 where: short stacking energy: -100.126 Base-Backbone interact. energy: -0.001 local terms energy: -109.258157 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -336.027042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.027042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.631178 (E_RNA) where: Base-Base interactions energy: -276.518 where: short stacking energy: -110.747 Base-Backbone interact. energy: 3.827 local terms energy: -81.939462 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -2.020 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 18.604 (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: 12 Temperature: 0.900000 Total energy: -566.378800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.378800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.989425 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.144 local terms energy: -150.914673 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -41.677 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: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -483.267209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.267209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.045090 (E_RNA) where: Base-Base interactions energy: -365.719 where: short stacking energy: -120.861 Base-Backbone interact. energy: -0.787 local terms energy: -118.538812 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -25.574 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: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -531.939368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.939368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.949691 (E_RNA) where: Base-Base interactions energy: -386.110 where: short stacking energy: -144.119 Base-Backbone interact. energy: -0.025 local terms energy: -147.813834 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -462.279011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.279011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.640304 (E_RNA) where: Base-Base interactions energy: -341.616 where: short stacking energy: -115.444 Base-Backbone interact. energy: -0.771 local terms energy: -124.253139 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -502.791719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.791719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.135665 (E_RNA) where: Base-Base interactions energy: -363.824 where: short stacking energy: -139.045 Base-Backbone interact. energy: -0.086 local terms energy: -143.827093 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -481.365387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.365387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.086545 (E_RNA) where: Base-Base interactions energy: -362.810 where: short stacking energy: -132.384 Base-Backbone interact. energy: -0.711 local terms energy: -123.565238 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 5.721 (S_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: 12 Temperature: 1.200000 Total energy: -559.694224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.694224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.202836 (E_RNA) where: Base-Base interactions energy: -413.287 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.001 local terms energy: -146.915275 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -50.343 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: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -401.712548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.712548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.761856 (E_RNA) where: Base-Base interactions energy: -306.201 where: short stacking energy: -115.279 Base-Backbone interact. energy: 0.872 local terms energy: -102.432567 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -423.177154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.177154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.680993 (E_RNA) where: Base-Base interactions energy: -311.178 where: short stacking energy: -98.018 Base-Backbone interact. energy: -0.597 local terms energy: -114.497500 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -397.547931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.547931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.571271 (E_RNA) where: Base-Base interactions energy: -304.087 where: short stacking energy: -107.965 Base-Backbone interact. energy: -0.379 local terms energy: -99.105905 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -565.913962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.913962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.281583 (E_RNA) where: Base-Base interactions energy: -415.337 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.010 local terms energy: -150.935009 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -41.480 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: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -525.802110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.802110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.961664 (E_RNA) where: Base-Base interactions energy: -401.543 where: short stacking energy: -149.334 Base-Backbone interact. energy: 1.856 local terms energy: -129.231305 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -497.099067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.099067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.317140 (E_RNA) where: Base-Base interactions energy: -370.500 where: short stacking energy: -126.420 Base-Backbone interact. energy: -1.063 local terms energy: -126.754655 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -519.862325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.862325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.416395 (E_RNA) where: Base-Base interactions energy: -377.689 where: short stacking energy: -146.417 Base-Backbone interact. energy: -1.008 local terms energy: -150.523302 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -472.161138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.161138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.745351 (E_RNA) where: Base-Base interactions energy: -365.479 where: short stacking energy: -129.974 Base-Backbone interact. energy: -0.544 local terms energy: -112.950751 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -11.607 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -574.519468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.519468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.155153 (E_RNA) where: Base-Base interactions energy: -422.690 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.337 local terms energy: -152.128525 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -481.636107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.636107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.163727 (E_RNA) where: Base-Base interactions energy: -353.203 where: short stacking energy: -129.452 Base-Backbone interact. energy: 0.362 local terms energy: -133.322345 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -457.269390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.269390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.113880 (E_RNA) where: Base-Base interactions energy: -337.078 where: short stacking energy: -119.543 Base-Backbone interact. energy: -0.035 local terms energy: -123.000874 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -412.465000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.465000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.176098 (E_RNA) where: Base-Base interactions energy: -300.935 where: short stacking energy: -100.375 Base-Backbone interact. energy: 0.320 local terms energy: -120.560478 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 8.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -379.334778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.334778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.710901 (E_RNA) where: Base-Base interactions energy: -290.864 where: short stacking energy: -106.280 Base-Backbone interact. energy: -0.088 local terms energy: -99.759454 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 11.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -571.732676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.732676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.440706 (E_RNA) where: Base-Base interactions energy: -418.833 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.013 local terms energy: -153.594774 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -535.425788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.425788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.894945 (E_RNA) where: Base-Base interactions energy: -393.402 where: short stacking energy: -141.811 Base-Backbone interact. energy: -0.005 local terms energy: -143.488174 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -551.667530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.667530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.241638 (E_RNA) where: Base-Base interactions energy: -399.438 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.453 local terms energy: -153.028601 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -453.893974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.893974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.665470 (E_RNA) where: Base-Base interactions energy: -335.835 where: short stacking energy: -113.403 Base-Backbone interact. energy: -0.745 local terms energy: -119.086109 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -583.665587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.665587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.041024 (E_RNA) where: Base-Base interactions energy: -425.922 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.290 local terms energy: -157.828915 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -466.638790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.638790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.188766 (E_RNA) where: Base-Base interactions energy: -355.054 where: short stacking energy: -120.590 Base-Backbone interact. energy: -0.568 local terms energy: -113.567154 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -493.214655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.214655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.476825 (E_RNA) where: Base-Base interactions energy: -362.333 where: short stacking energy: -132.049 Base-Backbone interact. energy: -0.155 local terms energy: -134.989213 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -482.171919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.171919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.871974 (E_RNA) where: Base-Base interactions energy: -353.094 where: short stacking energy: -133.705 Base-Backbone interact. energy: -0.067 local terms energy: -134.710989 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 5.700 (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: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -418.072444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.072444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.594106 (E_RNA) where: Base-Base interactions energy: -318.448 where: short stacking energy: -121.711 Base-Backbone interact. energy: -0.508 local terms energy: -113.638548 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 14.522 (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: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -401.083967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.083967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.107764 (E_RNA) where: Base-Base interactions energy: -308.036 where: short stacking energy: -116.124 Base-Backbone interact. energy: -0.132 local terms energy: -101.939218 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -572.416920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.416920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.587299 (E_RNA) where: Base-Base interactions energy: -426.971 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.040 local terms energy: -145.576608 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -560.494446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.494446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.745898 (E_RNA) where: Base-Base interactions energy: -413.849 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.016 local terms energy: -146.881282 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -546.976872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.976872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.094690 (E_RNA) where: Base-Base interactions energy: -405.220 where: short stacking energy: -145.560 Base-Backbone interact. energy: -0.004 local terms energy: -143.869816 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -583.979101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.979101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.157297 (E_RNA) where: Base-Base interactions energy: -434.373 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.002 local terms energy: -149.782597 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -48.763 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: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -452.622791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.622791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.075267 (E_RNA) where: Base-Base interactions energy: -338.585 where: short stacking energy: -117.225 Base-Backbone interact. energy: -0.568 local terms energy: -116.922098 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 3.452 (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: 15 Temperature: 1.150000 Total energy: -494.484821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.484821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.170455 (E_RNA) where: Base-Base interactions energy: -372.006 where: short stacking energy: -127.704 Base-Backbone interact. energy: 0.448 local terms energy: -126.612365 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -480.546954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.546954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.837398 (E_RNA) where: Base-Base interactions energy: -352.869 where: short stacking energy: -123.924 Base-Backbone interact. energy: -0.561 local terms energy: -128.407948 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -488.987626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.987626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.855572 (E_RNA) where: Base-Base interactions energy: -360.129 where: short stacking energy: -132.686 Base-Backbone interact. energy: -0.046 local terms energy: -132.679789 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -37.202 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: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -434.499147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.499147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.128592 (E_RNA) where: Base-Base interactions energy: -332.447 where: short stacking energy: -129.717 Base-Backbone interact. energy: 1.082 local terms energy: -113.764199 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 10.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -417.279624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.279624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.957386 (E_RNA) where: Base-Base interactions energy: -307.966 where: short stacking energy: -104.704 Base-Backbone interact. energy: -0.005 local terms energy: -113.986309 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -30.312 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: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -582.002291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.002291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.383706 (E_RNA) where: Base-Base interactions energy: -423.696 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.293 local terms energy: -158.789682 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -568.092927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.092927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.441985 (E_RNA) where: Base-Base interactions energy: -424.744 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.125 local terms energy: -143.572939 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -40.458 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: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -592.835077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.835077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.985164 (E_RNA) where: Base-Base interactions energy: -432.876 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.001 local terms energy: -160.108521 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -48.964 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: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -538.048567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.048567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.594843 (E_RNA) where: Base-Base interactions energy: -398.056 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.224 local terms energy: -140.314579 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -508.657045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.657045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.080708 (E_RNA) where: Base-Base interactions energy: -374.918 where: short stacking energy: -132.069 Base-Backbone interact. energy: -0.120 local terms energy: -135.042638 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -426.740010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.740010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.303112 (E_RNA) where: Base-Base interactions energy: -314.459 where: short stacking energy: -113.013 Base-Backbone interact. energy: -1.832 local terms energy: -116.109178 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -513.038127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.038127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.960144 (E_RNA) where: Base-Base interactions energy: -389.814 where: short stacking energy: -140.074 Base-Backbone interact. energy: -0.006 local terms energy: -124.140568 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -450.572097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.572097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.468453 (E_RNA) where: Base-Base interactions energy: -339.519 where: short stacking energy: -128.104 Base-Backbone interact. energy: 1.118 local terms energy: -126.817253 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 13.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -437.286334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.286334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.995480 (E_RNA) where: Base-Base interactions energy: -334.762 where: short stacking energy: -121.002 Base-Backbone interact. energy: -0.819 local terms energy: -106.507738 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -403.208212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.208212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.165923 (E_RNA) where: Base-Base interactions energy: -312.983 where: short stacking energy: -122.692 Base-Backbone interact. energy: 0.990 local terms energy: -101.173271 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 9.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -574.031514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.031514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.346957 (E_RNA) where: Base-Base interactions energy: -413.354 where: short stacking energy: -160.688 Base-Backbone interact. energy: 0.822 local terms energy: -161.878739 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -606.039375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.039375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.311468 (E_RNA) where: Base-Base interactions energy: -442.260 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.003 local terms energy: -164.048100 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -553.194462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.194462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.535319 (E_RNA) where: Base-Base interactions energy: -409.079 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.366 local terms energy: -144.090621 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -510.244388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.244388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.575946 (E_RNA) where: Base-Base interactions energy: -380.575 where: short stacking energy: -133.993 Base-Backbone interact. energy: -0.071 local terms energy: -130.930052 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -529.778989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.778989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.557617 (E_RNA) where: Base-Base interactions energy: -396.260 where: short stacking energy: -146.691 Base-Backbone interact. energy: -0.125 local terms energy: -136.987597 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -540.101983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.101983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.806759 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -145.771 Base-Backbone interact. energy: -0.009 local terms energy: -133.794311 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -43.324 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: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -430.112407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.112407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.444373 (E_RNA) where: Base-Base interactions energy: -323.654 where: short stacking energy: -102.774 Base-Backbone interact. energy: 0.012 local terms energy: -109.960710 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -441.914007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.914007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.102618 (E_RNA) where: Base-Base interactions energy: -323.598 where: short stacking energy: -120.661 Base-Backbone interact. energy: -1.070 local terms energy: -127.434964 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 10.189 (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: 17 Temperature: 1.300000 Total energy: -430.710939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.710939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.220745 (E_RNA) where: Base-Base interactions energy: -322.601 where: short stacking energy: -123.367 Base-Backbone interact. energy: 1.027 local terms energy: -124.646579 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 15.510 (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: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -386.820450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.820450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.761131 (E_RNA) where: Base-Base interactions energy: -289.901 where: short stacking energy: -104.951 Base-Backbone interact. energy: -0.039 local terms energy: -104.821349 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -28.092 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: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -599.282191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.282191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.795481 (E_RNA) where: Base-Base interactions energy: -438.190 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.001 local terms energy: -161.604240 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -47.724 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: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -574.545911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.545911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.807159 (E_RNA) where: Base-Base interactions energy: -416.186 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.092 local terms energy: -158.529155 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -43.703 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: 18 Temperature: 1.000000 Total energy: -555.765561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.765561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.344403 (E_RNA) where: Base-Base interactions energy: -409.399 where: short stacking energy: -154.300 Base-Backbone interact. energy: -0.034 local terms energy: -148.911350 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -42.912 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: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -527.134530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.134530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.412128 (E_RNA) where: Base-Base interactions energy: -390.693 where: short stacking energy: -143.882 Base-Backbone interact. energy: -0.132 local terms energy: -138.587287 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -35.275 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: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -551.295285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.295285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.211034 (E_RNA) where: Base-Base interactions energy: -417.815 where: short stacking energy: -154.476 Base-Backbone interact. energy: -0.104 local terms energy: -136.292203 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -529.725787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.725787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.998448 (E_RNA) where: Base-Base interactions energy: -391.153 where: short stacking energy: -146.482 Base-Backbone interact. energy: -0.093 local terms energy: -139.753084 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -464.977548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.977548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.049965 (E_RNA) where: Base-Base interactions energy: -351.563 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.838 local terms energy: -122.648813 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 10.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -453.142465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.142465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.842655 (E_RNA) where: Base-Base interactions energy: -346.961 where: short stacking energy: -121.224 Base-Backbone interact. energy: 1.148 local terms energy: -112.029185 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -410.001431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.001431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.291832 (E_RNA) where: Base-Base interactions energy: -312.776 where: short stacking energy: -119.042 Base-Backbone interact. energy: 2.430 local terms energy: -107.946606 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 8.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -402.295362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.295362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.927290 (E_RNA) where: Base-Base interactions energy: -304.931 where: short stacking energy: -110.244 Base-Backbone interact. energy: -0.345 local terms energy: -103.651332 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 6.632 (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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -602.760519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.760519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.762985 (E_RNA) where: Base-Base interactions energy: -437.700 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.001 local terms energy: -165.061827 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -564.654698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.654698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.145283 (E_RNA) where: Base-Base interactions energy: -411.198 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.128 local terms energy: -156.819497 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -563.355364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.355364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.827505 (E_RNA) where: Base-Base interactions energy: -409.766 where: short stacking energy: -148.081 Base-Backbone interact. energy: 0.314 local terms energy: -154.375871 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -42.009 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: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -576.017126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.017126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.274042 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.003 local terms energy: -151.649041 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -533.175236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.175236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.466776 (E_RNA) where: Base-Base interactions energy: -393.908 where: short stacking energy: -140.801 Base-Backbone interact. energy: -0.300 local terms energy: -144.259423 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -559.673286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.673286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.883567 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.312 local terms energy: -149.056101 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -475.681708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.681708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.765481 (E_RNA) where: Base-Base interactions energy: -355.316 where: short stacking energy: -127.263 Base-Backbone interact. energy: -0.930 local terms energy: -128.519418 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 9.084 (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: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -456.078555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.078555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.907379 (E_RNA) where: Base-Base interactions energy: -339.057 where: short stacking energy: -117.783 Base-Backbone interact. energy: -0.183 local terms energy: -118.667453 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -417.127050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.127050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.199031 (E_RNA) where: Base-Base interactions energy: -310.288 where: short stacking energy: -112.347 Base-Backbone interact. energy: -0.078 local terms energy: -116.606635 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 8.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -441.356226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.356226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.530407 (E_RNA) where: Base-Base interactions energy: -335.642 where: short stacking energy: -119.938 Base-Backbone interact. energy: -0.052 local terms energy: -112.835904 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -601.200361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.200361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.571595 (E_RNA) where: Base-Base interactions energy: -438.382 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.042 local terms energy: -163.148145 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -49.046 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: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -549.446542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.446542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.340137 (E_RNA) where: Base-Base interactions energy: -400.158 where: short stacking energy: -153.730 Base-Backbone interact. energy: 0.968 local terms energy: -153.150754 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 2.894 (S_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: -581.440038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.440038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.867034 (E_RNA) where: Base-Base interactions energy: -421.912 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.004 local terms energy: -159.950644 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -44.401 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: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -557.133625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.133625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.495390 (E_RNA) where: Base-Base interactions energy: -418.369 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.301 local terms energy: -139.295051 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -591.718509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.718509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.834585 (E_RNA) where: Base-Base interactions energy: -438.474 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.000 local terms energy: -153.360016 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -537.062054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.062054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.379104 (E_RNA) where: Base-Base interactions energy: -396.751 where: short stacking energy: -149.897 Base-Backbone interact. energy: 1.692 local terms energy: -145.319980 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -465.278586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.278586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.927814 (E_RNA) where: Base-Base interactions energy: -348.098 where: short stacking energy: -124.496 Base-Backbone interact. energy: -1.291 local terms energy: -123.538953 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -458.976512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.976512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.809752 (E_RNA) where: Base-Base interactions energy: -337.230 where: short stacking energy: -118.469 Base-Backbone interact. energy: -0.703 local terms energy: -132.877019 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 11.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -425.587794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.587794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.863949 (E_RNA) where: Base-Base interactions energy: -310.937 where: short stacking energy: -130.979 Base-Backbone interact. energy: -0.292 local terms energy: -128.634623 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 14.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -419.146503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.146503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.781664 (E_RNA) where: Base-Base interactions energy: -318.542 where: short stacking energy: -111.289 Base-Backbone interact. energy: -0.029 local terms energy: -108.536361 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -601.700815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.700815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.949388 (E_RNA) where: Base-Base interactions energy: -437.700 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.002 local terms energy: -164.247474 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -596.085644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.085644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.358958 (E_RNA) where: Base-Base interactions energy: -440.142 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.004 local terms energy: -156.213622 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -551.483457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.483457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.358577 (E_RNA) where: Base-Base interactions energy: -400.434 where: short stacking energy: -147.809 Base-Backbone interact. energy: -0.088 local terms energy: -151.836799 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -40.695 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: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -574.844679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.844679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.391561 (E_RNA) where: Base-Base interactions energy: -420.365 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.122 local terms energy: -154.903714 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -47.826 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: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -553.805379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.805379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.944603 (E_RNA) where: Base-Base interactions energy: -408.492 where: short stacking energy: -152.637 Base-Backbone interact. energy: -0.334 local terms energy: -145.290424 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -519.758353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.758353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.324706 (E_RNA) where: Base-Base interactions energy: -385.802 where: short stacking energy: -142.883 Base-Backbone interact. energy: 0.286 local terms energy: -135.809351 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -487.989674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.989674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.369781 (E_RNA) where: Base-Base interactions energy: -366.790 where: short stacking energy: -128.666 Base-Backbone interact. energy: -1.696 local terms energy: -125.883961 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 6.380 (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: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -439.475623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.475623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.895538 (E_RNA) where: Base-Base interactions energy: -315.782 where: short stacking energy: -122.560 Base-Backbone interact. energy: -0.191 local terms energy: -129.922178 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 6.420 (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: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -452.144044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.144044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.491464 (E_RNA) where: Base-Base interactions energy: -330.265 where: short stacking energy: -125.106 Base-Backbone interact. energy: -0.373 local terms energy: -126.853321 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -418.543887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.543887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.781322 (E_RNA) where: Base-Base interactions energy: -326.098 where: short stacking energy: -120.306 Base-Backbone interact. energy: 0.463 local terms energy: -108.041485 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 12.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.895 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -612.068393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.068393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.166134 (E_RNA) where: Base-Base interactions energy: -441.128 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.001 local terms energy: -171.037068 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -50.822 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: 22 Temperature: 0.950000 Total energy: -596.777966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.777966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.052298 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.006 local terms energy: -158.543578 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -52.447 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: 22 Temperature: 1.000000 Total energy: -596.956908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.956908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.208833 (E_RNA) where: Base-Base interactions energy: -435.078 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.001 local terms energy: -162.333107 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.252 (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: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -557.293054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.293054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.512837 (E_RNA) where: Base-Base interactions energy: -408.255 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.068 local terms energy: -150.190123 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -42.249 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: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -528.786555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.786555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.579308 (E_RNA) where: Base-Base interactions energy: -386.087 where: short stacking energy: -143.488 Base-Backbone interact. energy: 0.731 local terms energy: -145.223858 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -541.115835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.115835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.960982 (E_RNA) where: Base-Base interactions energy: -398.528 where: short stacking energy: -145.185 Base-Backbone interact. energy: -0.625 local terms energy: -142.807741 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -42.963 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: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -500.058189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.058189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.055968 (E_RNA) where: Base-Base interactions energy: -372.432 where: short stacking energy: -140.362 Base-Backbone interact. energy: 0.184 local terms energy: -134.807383 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -446.681556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.681556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.475542 (E_RNA) where: Base-Base interactions energy: -326.159 where: short stacking energy: -115.834 Base-Backbone interact. energy: -0.121 local terms energy: -126.195417 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -446.208177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.208177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.682224 (E_RNA) where: Base-Base interactions energy: -328.349 where: short stacking energy: -117.196 Base-Backbone interact. energy: 0.102 local terms energy: -126.132128 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -402.394932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.394932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.091077 (E_RNA) where: Base-Base interactions energy: -294.340 where: short stacking energy: -108.083 Base-Backbone interact. energy: -0.850 local terms energy: -113.900865 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 6.696 (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: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -612.711136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.711136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.795674 (E_RNA) where: Base-Base interactions energy: -442.977 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.041 local terms energy: -169.778172 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -50.204 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: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -597.232794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.232794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.416763 (E_RNA) where: Base-Base interactions energy: -430.446 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.212 local terms energy: -167.379185 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -588.243419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.243419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.380926 (E_RNA) where: Base-Base interactions energy: -433.231 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.006 local terms energy: -155.144091 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -539.957650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.957650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.438869 (E_RNA) where: Base-Base interactions energy: -410.284 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.059 local terms energy: -130.095861 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -548.405252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.405252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.395358 (E_RNA) where: Base-Base interactions energy: -402.908 where: short stacking energy: -145.918 Base-Backbone interact. energy: 1.485 local terms energy: -147.972874 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -42.047 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: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -492.254405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.254405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.799249 (E_RNA) where: Base-Base interactions energy: -368.815 where: short stacking energy: -140.142 Base-Backbone interact. energy: -1.150 local terms energy: -131.834417 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 9.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -537.278679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.278679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.791432 (E_RNA) where: Base-Base interactions energy: -392.133 where: short stacking energy: -148.675 Base-Backbone interact. energy: -0.009 local terms energy: -145.648634 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -41.405 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: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -436.204698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.204698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.763554 (E_RNA) where: Base-Base interactions energy: -335.640 where: short stacking energy: -126.808 Base-Backbone interact. energy: -0.867 local terms energy: -109.633437 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 9.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -431.597254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.597254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.586571 (E_RNA) where: Base-Base interactions energy: -314.428 where: short stacking energy: -122.259 Base-Backbone interact. energy: -0.203 local terms energy: -126.954965 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 9.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -421.832912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.832912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.605710 (E_RNA) where: Base-Base interactions energy: -322.444 where: short stacking energy: -113.097 Base-Backbone interact. energy: -0.891 local terms energy: -107.377712 where: bonds (distance) C4'-P energy: -7.486 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -606.947115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.947115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.143786 (E_RNA) where: Base-Base interactions energy: -442.900 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.001 local terms energy: -164.243205 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -50.092 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: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -600.812575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.812575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.086393 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.296 local terms energy: -163.423068 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -49.890 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: 24 Temperature: 1.000000 Total energy: -593.545386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.545386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.983030 (E_RNA) where: Base-Base interactions energy: -432.139 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.001 local terms energy: -161.843124 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -544.027070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.027070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.866311 (E_RNA) where: Base-Base interactions energy: -397.977 where: short stacking energy: -147.624 Base-Backbone interact. energy: -0.256 local terms energy: -146.633944 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -44.392 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: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -498.281170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.281170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.024053 (E_RNA) where: Base-Base interactions energy: -365.246 where: short stacking energy: -136.257 Base-Backbone interact. energy: -0.454 local terms energy: -138.323921 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -531.194184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.194184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.351002 (E_RNA) where: Base-Base interactions energy: -392.655 where: short stacking energy: -147.762 Base-Backbone interact. energy: 0.051 local terms energy: -139.747717 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -543.092754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.092754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.273696 (E_RNA) where: Base-Base interactions energy: -410.163 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.297 local terms energy: -134.660615 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -457.934469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.934469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.269666 (E_RNA) where: Base-Base interactions energy: -345.429 where: short stacking energy: -118.341 Base-Backbone interact. energy: -0.594 local terms energy: -116.245998 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 4.335 (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: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -447.278774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.278774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.552771 (E_RNA) where: Base-Base interactions energy: -338.993 where: short stacking energy: -116.750 Base-Backbone interact. energy: -0.013 local terms energy: -112.547200 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 4.274 (S_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: -468.475766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.475766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.494658 (E_RNA) where: Base-Base interactions energy: -348.467 where: short stacking energy: -127.065 Base-Backbone interact. energy: -0.218 local terms energy: -127.030130 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -607.153088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.153088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.267447 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.163 local terms energy: -173.237160 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -48.651 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: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -599.873880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.873880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.301475 (E_RNA) where: Base-Base interactions energy: -446.725 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.011 local terms energy: -153.566028 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -588.457890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.457890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.592704 (E_RNA) where: Base-Base interactions energy: -441.523 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.123 local terms energy: -146.946510 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -499.544288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.544288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.210189 (E_RNA) where: Base-Base interactions energy: -365.516 where: short stacking energy: -135.130 Base-Backbone interact. energy: -0.508 local terms energy: -143.185858 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -39.904 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: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -525.256514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.256514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.594311 (E_RNA) where: Base-Base interactions energy: -395.027 where: short stacking energy: -146.847 Base-Backbone interact. energy: 2.210 local terms energy: -133.776950 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -545.790857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.790857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.423311 (E_RNA) where: Base-Base interactions energy: -402.110 where: short stacking energy: -153.985 Base-Backbone interact. energy: -0.090 local terms energy: -145.223779 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -548.190378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.190378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.041565 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.002 local terms energy: -151.192006 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -452.949822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.949822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.815606 (E_RNA) where: Base-Base interactions energy: -339.780 where: short stacking energy: -123.549 Base-Backbone interact. energy: -1.018 local terms energy: -118.017713 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -462.154841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.154841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.634687 (E_RNA) where: Base-Base interactions energy: -343.908 where: short stacking energy: -117.857 Base-Backbone interact. energy: -0.017 local terms energy: -120.710033 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -433.057089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.057089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.167138 (E_RNA) where: Base-Base interactions energy: -328.050 where: short stacking energy: -123.424 Base-Backbone interact. energy: -0.234 local terms energy: -114.883960 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 10.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -601.494453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.494453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.736012 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.122 local terms energy: -165.653090 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -50.449 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: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -595.523570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.523570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.033764 (E_RNA) where: Base-Base interactions energy: -439.647 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.123 local terms energy: -156.263981 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -600.360336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.360336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.737699 (E_RNA) where: Base-Base interactions energy: -442.615 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.002 local terms energy: -158.120731 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -46.392 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: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -511.086272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.086272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.339258 (E_RNA) where: Base-Base interactions energy: -379.716 where: short stacking energy: -143.400 Base-Backbone interact. energy: 0.658 local terms energy: -136.281010 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 4.253 (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: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -546.719504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.719504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.917713 (E_RNA) where: Base-Base interactions energy: -404.088 where: short stacking energy: -145.413 Base-Backbone interact. energy: 2.756 local terms energy: -145.586136 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -520.673704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.673704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.991109 (E_RNA) where: Base-Base interactions energy: -378.425 where: short stacking energy: -130.424 Base-Backbone interact. energy: 0.589 local terms energy: -143.154689 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -563.162855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.162855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.326742 (E_RNA) where: Base-Base interactions energy: -412.914 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.043 local terms energy: -150.403099 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -467.848540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.848540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.996561 (E_RNA) where: Base-Base interactions energy: -347.311 where: short stacking energy: -128.297 Base-Backbone interact. energy: -1.037 local terms energy: -126.649350 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 7.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -462.730930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.730930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.853506 (E_RNA) where: Base-Base interactions energy: -336.893 where: short stacking energy: -121.906 Base-Backbone interact. energy: -0.217 local terms energy: -132.744426 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 7.123 (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: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -408.708035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.708035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.806086 (E_RNA) where: Base-Base interactions energy: -303.076 where: short stacking energy: -112.260 Base-Backbone interact. energy: -0.125 local terms energy: -115.605638 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 10.098 (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: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -605.619265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.619265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.948617 (E_RNA) where: Base-Base interactions energy: -438.367 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.122 local terms energy: -167.459850 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -49.224 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: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -607.033014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.033014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.521331 (E_RNA) where: Base-Base interactions energy: -444.774 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.289 local terms energy: -162.775399 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -588.122059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.122059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.611808 (E_RNA) where: Base-Base interactions energy: -424.013 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.129 local terms energy: -164.470569 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -551.929300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.929300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.380077 (E_RNA) where: Base-Base interactions energy: -410.844 where: short stacking energy: -148.090 Base-Backbone interact. energy: -0.015 local terms energy: -141.520904 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -512.478932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.478932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.915024 (E_RNA) where: Base-Base interactions energy: -384.724 where: short stacking energy: -142.431 Base-Backbone interact. energy: -0.643 local terms energy: -130.548099 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 3.436 (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: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -562.952897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.952897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.579304 (E_RNA) where: Base-Base interactions energy: -415.554 where: short stacking energy: -150.945 Base-Backbone interact. energy: -0.000 local terms energy: -148.025154 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -518.435250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.435250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.363970 (E_RNA) where: Base-Base interactions energy: -389.556 where: short stacking energy: -145.376 Base-Backbone interact. energy: 1.612 local terms energy: -132.420699 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -36.428 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: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -468.556326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.556326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.059275 (E_RNA) where: Base-Base interactions energy: -358.852 where: short stacking energy: -135.051 Base-Backbone interact. energy: 2.862 local terms energy: -119.713461 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -449.140816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.140816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.462995 (E_RNA) where: Base-Base interactions energy: -330.558 where: short stacking energy: -122.019 Base-Backbone interact. energy: -0.440 local terms energy: -126.464488 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 8.322 (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: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -384.652117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.652117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.482133 (E_RNA) where: Base-Base interactions energy: -285.548 where: short stacking energy: -94.028 Base-Backbone interact. energy: -2.568 local terms energy: -106.366929 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -597.076121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.076121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.355292 (E_RNA) where: Base-Base interactions energy: -435.973 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.001 local terms energy: -161.381684 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -47.873 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: 28 Temperature: 0.950000 Total energy: -594.439119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.439119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.670664 (E_RNA) where: Base-Base interactions energy: -444.772 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.366 local terms energy: -149.531759 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -49.645 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: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -600.104257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.104257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.297208 (E_RNA) where: Base-Base interactions energy: -438.874 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.002 local terms energy: -161.420873 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.532 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: 28 Temperature: 1.050000 Total energy: -541.906073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.906073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.297165 (E_RNA) where: Base-Base interactions energy: -399.528 where: short stacking energy: -145.896 Base-Backbone interact. energy: -0.019 local terms energy: -145.750058 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -567.886034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.886034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.132181 (E_RNA) where: Base-Base interactions energy: -421.742 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.041 local terms energy: -146.349138 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -485.424725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.424725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.208641 (E_RNA) where: Base-Base interactions energy: -360.497 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.741 local terms energy: -131.970353 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 7.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -519.050578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.050578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.252450 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.349 local terms energy: -121.538787 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -36.501 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: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -467.092226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.092226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.937245 (E_RNA) where: Base-Base interactions energy: -346.187 where: short stacking energy: -118.281 Base-Backbone interact. energy: -0.392 local terms energy: -126.602404 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -435.048426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.048426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.525480 (E_RNA) where: Base-Base interactions energy: -319.968 where: short stacking energy: -113.736 Base-Backbone interact. energy: -0.880 local terms energy: -120.678111 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 6.477 (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: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -397.482628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.482628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.524606 (E_RNA) where: Base-Base interactions energy: -286.927 where: short stacking energy: -107.238 Base-Backbone interact. energy: 0.513 local terms energy: -128.272069 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 17.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -606.193584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.193584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.512296 (E_RNA) where: Base-Base interactions energy: -449.193 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.001 local terms energy: -157.318656 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -596.939144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.939144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.042549 (E_RNA) where: Base-Base interactions energy: -442.422 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.008 local terms energy: -154.612331 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -589.848069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.848069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.234357 (E_RNA) where: Base-Base interactions energy: -425.567 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.002 local terms energy: -164.665416 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -585.937776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.937776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.568177 (E_RNA) where: Base-Base interactions energy: -441.701 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.045 local terms energy: -144.822353 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -47.088 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: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -545.353380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.353380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.077993 (E_RNA) where: Base-Base interactions energy: -403.354 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.126 local terms energy: -143.597176 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -531.854248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.854248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.614712 (E_RNA) where: Base-Base interactions energy: -388.298 where: short stacking energy: -136.479 Base-Backbone interact. energy: 1.007 local terms energy: -148.324136 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 3.760 (S_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: 29 Temperature: 1.200000 Total energy: -469.141735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.141735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.275391 (E_RNA) where: Base-Base interactions energy: -355.330 where: short stacking energy: -131.282 Base-Backbone interact. energy: -0.300 local terms energy: -117.645303 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -475.373333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.373333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.201141 (E_RNA) where: Base-Base interactions energy: -369.399 where: short stacking energy: -134.613 Base-Backbone interact. energy: -0.372 local terms energy: -111.555218 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -451.918524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.918524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.117183 (E_RNA) where: Base-Base interactions energy: -336.919 where: short stacking energy: -127.899 Base-Backbone interact. energy: -1.117 local terms energy: -119.081183 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -425.939538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.939538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.597167 (E_RNA) where: Base-Base interactions energy: -317.331 where: short stacking energy: -106.692 Base-Backbone interact. energy: -0.068 local terms energy: -112.680265 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -609.474973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.474973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.707743 (E_RNA) where: Base-Base interactions energy: -443.866 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.002 local terms energy: -165.840214 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -51.435 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: 30 Temperature: 0.950000 Total energy: -588.386725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.386725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.675726 (E_RNA) where: Base-Base interactions energy: -435.125 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.002 local terms energy: -153.548794 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -600.641205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.641205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.876133 (E_RNA) where: Base-Base interactions energy: -438.122 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.283 local terms energy: -162.471346 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -585.849349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.849349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.223308 (E_RNA) where: Base-Base interactions energy: -434.029 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.008 local terms energy: -152.187226 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -548.701782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.701782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.100173 (E_RNA) where: Base-Base interactions energy: -400.834 where: short stacking energy: -145.210 Base-Backbone interact. energy: 0.114 local terms energy: -148.380344 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -522.378527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.378527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.370233 (E_RNA) where: Base-Base interactions energy: -393.324 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.082 local terms energy: -129.964282 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -40.123 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: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -485.409292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.409292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.504824 (E_RNA) where: Base-Base interactions energy: -363.748 where: short stacking energy: -136.649 Base-Backbone interact. energy: -0.322 local terms energy: -131.434323 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -472.233427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.233427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.781104 (E_RNA) where: Base-Base interactions energy: -345.312 where: short stacking energy: -132.026 Base-Backbone interact. energy: 3.307 local terms energy: -136.775918 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 6.548 (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: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -467.056409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.056409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.397148 (E_RNA) where: Base-Base interactions energy: -351.598 where: short stacking energy: -126.914 Base-Backbone interact. energy: -1.125 local terms energy: -121.674057 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 7.341 (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: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -432.937889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.937889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.590590 (E_RNA) where: Base-Base interactions energy: -323.302 where: short stacking energy: -115.557 Base-Backbone interact. energy: -0.310 local terms energy: -114.978799 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -619.842689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.842689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.997518 (E_RNA) where: Base-Base interactions energy: -447.145 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.001 local terms energy: -172.851115 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -50.760 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: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -604.048296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.048296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.343591 (E_RNA) where: Base-Base interactions energy: -445.806 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.004 local terms energy: -158.533832 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -592.821513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.906690 (E_RNA) where: Base-Base interactions energy: -433.124 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.000 local terms energy: -159.782045 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -578.005817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.005817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.320428 (E_RNA) where: Base-Base interactions energy: -424.615 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.002 local terms energy: -153.704271 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -49.285 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: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -542.148732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.148732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.624371 (E_RNA) where: Base-Base interactions energy: -395.656 where: short stacking energy: -146.548 Base-Backbone interact. energy: -1.307 local terms energy: -146.661424 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -41.321 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: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -508.318801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.318801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.095513 (E_RNA) where: Base-Base interactions energy: -383.109 where: short stacking energy: -148.960 Base-Backbone interact. energy: 1.427 local terms energy: -134.586318 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -529.966032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.966032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.218311 (E_RNA) where: Base-Base interactions energy: -390.656 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.010 local terms energy: -141.552677 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -461.611449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.611449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.952406 (E_RNA) where: Base-Base interactions energy: -326.684 where: short stacking energy: -120.504 Base-Backbone interact. energy: -0.493 local terms energy: -139.774776 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 5.341 (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: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -459.003780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.003780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.434091 (E_RNA) where: Base-Base interactions energy: -343.940 where: short stacking energy: -129.688 Base-Backbone interact. energy: -1.503 local terms energy: -121.720542 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -415.724766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.724766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.906684 (E_RNA) where: Base-Base interactions energy: -306.353 where: short stacking energy: -111.051 Base-Backbone interact. energy: -0.075 local terms energy: -116.478616 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -609.708053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.708053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.996277 (E_RNA) where: Base-Base interactions energy: -445.634 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.005 local terms energy: -164.357594 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.936 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: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -602.044746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.044746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.157574 (E_RNA) where: Base-Base interactions energy: -439.947 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.001 local terms energy: -162.209529 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -590.229173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.229173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.490128 (E_RNA) where: Base-Base interactions energy: -430.264 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.001 local terms energy: -160.364066 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -586.442513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.442513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.170771 (E_RNA) where: Base-Base interactions energy: -428.921 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.167 local terms energy: -158.083424 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -547.045810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.045810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.899154 (E_RNA) where: Base-Base interactions energy: -405.312 where: short stacking energy: -151.082 Base-Backbone interact. energy: 0.894 local terms energy: -143.481635 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -510.811529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.811529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.000249 (E_RNA) where: Base-Base interactions energy: -371.676 where: short stacking energy: -144.638 Base-Backbone interact. energy: -0.710 local terms energy: -145.125557 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -515.707474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.707474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.079466 (E_RNA) where: Base-Base interactions energy: -387.104 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.300 local terms energy: -129.675204 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -37.581 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: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -474.630320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.630320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.089638 (E_RNA) where: Base-Base interactions energy: -353.085 where: short stacking energy: -133.698 Base-Backbone interact. energy: -1.058 local terms energy: -123.946481 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -459.380451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.380451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.907733 (E_RNA) where: Base-Base interactions energy: -337.161 where: short stacking energy: -124.228 Base-Backbone interact. energy: -0.283 local terms energy: -126.696552 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -424.398259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.398259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.021017 (E_RNA) where: Base-Base interactions energy: -317.989 where: short stacking energy: -123.436 Base-Backbone interact. energy: -0.471 local terms energy: -111.561049 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -607.328846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.328846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.502287 (E_RNA) where: Base-Base interactions energy: -444.305 where: short stacking energy: -166.536 Base-Backbone interact. energy: 0.027 local terms energy: -163.223920 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -600.631037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.631037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.031318 (E_RNA) where: Base-Base interactions energy: -440.681 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.004 local terms energy: -160.346617 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -586.966812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.966812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.347961 (E_RNA) where: Base-Base interactions energy: -429.558 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.000 local terms energy: -159.253064 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -550.266443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.266443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.030669 (E_RNA) where: Base-Base interactions energy: -413.662 where: short stacking energy: -149.302 Base-Backbone interact. energy: 0.498 local terms energy: -138.866170 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 1.764 (S_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: 33 Temperature: 1.100000 Total energy: -562.868917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.868917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.205499 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -156.046 Base-Backbone interact. energy: -0.001 local terms energy: -143.554755 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -545.154826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.154826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.874123 (E_RNA) where: Base-Base interactions energy: -407.756 where: short stacking energy: -151.377 Base-Backbone interact. energy: 0.230 local terms energy: -141.348211 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 3.719 (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: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -500.505491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.505491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.821617 (E_RNA) where: Base-Base interactions energy: -374.136 where: short stacking energy: -137.525 Base-Backbone interact. energy: -0.394 local terms energy: -131.467379 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -491.665973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.665973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.909041 (E_RNA) where: Base-Base interactions energy: -356.461 where: short stacking energy: -140.979 Base-Backbone interact. energy: -0.351 local terms energy: -141.097822 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -466.343388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.343388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.258312 (E_RNA) where: Base-Base interactions energy: -344.377 where: short stacking energy: -128.448 Base-Backbone interact. energy: 0.102 local terms energy: -130.983474 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 8.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -419.991081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.991081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.533321 (E_RNA) where: Base-Base interactions energy: -316.823 where: short stacking energy: -122.197 Base-Backbone interact. energy: 0.332 local terms energy: -111.042421 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -35.955 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: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -616.672790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.672790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.785952 (E_RNA) where: Base-Base interactions energy: -457.544 where: short stacking energy: -174.914 Base-Backbone interact. energy: -0.001 local terms energy: -159.241666 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -611.089737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.089737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.461315 (E_RNA) where: Base-Base interactions energy: -439.981 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.331 local terms energy: -171.148977 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -588.860425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.860425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.907491 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.001 local terms energy: -160.122191 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -551.870140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.870140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.312969 (E_RNA) where: Base-Base interactions energy: -404.920 where: short stacking energy: -141.890 Base-Backbone interact. energy: -0.347 local terms energy: -147.046120 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -538.992592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.992592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.103853 (E_RNA) where: Base-Base interactions energy: -409.012 where: short stacking energy: -144.829 Base-Backbone interact. energy: -0.290 local terms energy: -129.801411 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -565.291830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.291830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.002868 (E_RNA) where: Base-Base interactions energy: -418.656 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.021 local terms energy: -147.325862 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -488.363700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.363700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.517128 (E_RNA) where: Base-Base interactions energy: -363.890 where: short stacking energy: -134.927 Base-Backbone interact. energy: -0.475 local terms energy: -129.152542 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -478.617651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.617651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.077233 (E_RNA) where: Base-Base interactions energy: -362.112 where: short stacking energy: -136.358 Base-Backbone interact. energy: -1.359 local terms energy: -119.605969 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -456.108708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.108708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.185058 (E_RNA) where: Base-Base interactions energy: -342.978 where: short stacking energy: -133.947 Base-Backbone interact. energy: -1.597 local terms energy: -121.609896 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 10.076 (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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -430.791986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.791986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.194349 (E_RNA) where: Base-Base interactions energy: -302.240 where: short stacking energy: -111.289 Base-Backbone interact. energy: 3.350 local terms energy: -136.897118 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -607.383501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.383501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.979850 (E_RNA) where: Base-Base interactions energy: -439.224 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.239 local terms energy: -168.516437 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -602.686226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.686226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.764355 (E_RNA) where: Base-Base interactions energy: -447.408 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.001 local terms energy: -155.355707 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -584.775364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.775364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.147974 (E_RNA) where: Base-Base interactions energy: -437.692 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.041 local terms energy: -147.414905 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.286 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: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -558.899708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.899708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.339708 (E_RNA) where: Base-Base interactions energy: -415.737 where: short stacking energy: -149.324 Base-Backbone interact. energy: 0.604 local terms energy: -144.206651 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -551.093011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.093011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.478099 (E_RNA) where: Base-Base interactions energy: -408.012 where: short stacking energy: -147.253 Base-Backbone interact. energy: -0.005 local terms energy: -143.460782 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -572.539888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.539888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.919737 (E_RNA) where: Base-Base interactions energy: -422.736 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.001 local terms energy: -150.182525 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -487.472075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.472075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.911854 (E_RNA) where: Base-Base interactions energy: -357.565 where: short stacking energy: -140.143 Base-Backbone interact. energy: -0.438 local terms energy: -133.909633 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 4.440 (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: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -487.467334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.467334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.719870 (E_RNA) where: Base-Base interactions energy: -362.796 where: short stacking energy: -136.552 Base-Backbone interact. energy: -0.266 local terms energy: -128.865096 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -452.330307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.330307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.770651 (E_RNA) where: Base-Base interactions energy: -342.380 where: short stacking energy: -125.388 Base-Backbone interact. energy: 0.233 local terms energy: -113.624279 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -417.859940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.859940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.530298 (E_RNA) where: Base-Base interactions energy: -307.399 where: short stacking energy: -109.564 Base-Backbone interact. energy: -0.539 local terms energy: -121.088129 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 9.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -610.536469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.536469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.909938 (E_RNA) where: Base-Base interactions energy: -444.941 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.000 local terms energy: -165.968373 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -49.377 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: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -596.900762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.900762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.213340 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.002 local terms energy: -163.945766 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -581.764538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.764538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229661 (E_RNA) where: Base-Base interactions energy: -431.625 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.001 local terms energy: -150.603763 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -556.059104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.059104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.419622 (E_RNA) where: Base-Base interactions energy: -412.542 where: short stacking energy: -147.071 Base-Backbone interact. energy: 0.818 local terms energy: -144.696445 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -41.455 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: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -578.403244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.403244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.759733 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.002 local terms energy: -156.256617 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -530.747326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.747326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.852709 (E_RNA) where: Base-Base interactions energy: -400.290 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.080 local terms energy: -133.483052 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -492.076964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.076964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.444572 (E_RNA) where: Base-Base interactions energy: -376.709 where: short stacking energy: -135.570 Base-Backbone interact. energy: 1.075 local terms energy: -119.462945 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -487.400437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.400437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.545597 (E_RNA) where: Base-Base interactions energy: -354.918 where: short stacking energy: -123.163 Base-Backbone interact. energy: -0.626 local terms energy: -135.066565 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -441.322880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.322880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.778151 (E_RNA) where: Base-Base interactions energy: -329.012 where: short stacking energy: -120.321 Base-Backbone interact. energy: -0.010 local terms energy: -119.755951 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 7.455 (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: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -433.762549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.762549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.621405 (E_RNA) where: Base-Base interactions energy: -321.389 where: short stacking energy: -112.457 Base-Backbone interact. energy: -0.505 local terms energy: -120.727548 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -32.627 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: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -611.158556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.158556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.256447 (E_RNA) where: Base-Base interactions energy: -443.567 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.002 local terms energy: -167.687481 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.787 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -590.493618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.493618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.856374 (E_RNA) where: Base-Base interactions energy: -440.187 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.002 local terms energy: -150.873789 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -584.383733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.383733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.547634 (E_RNA) where: Base-Base interactions energy: -424.878 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.047 local terms energy: -160.647016 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -581.846060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.846060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.232744 (E_RNA) where: Base-Base interactions energy: -443.950 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.002 local terms energy: -139.847770 where: bonds (distance) C4'-P energy: -10.589 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -543.805744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.805744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.492972 (E_RNA) where: Base-Base interactions energy: -411.732 where: short stacking energy: -150.054 Base-Backbone interact. energy: 2.811 local terms energy: -137.572202 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 2.687 (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: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -495.098749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.098749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.976378 (E_RNA) where: Base-Base interactions energy: -359.629 where: short stacking energy: -134.477 Base-Backbone interact. energy: 0.639 local terms energy: -143.205216 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -510.460825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.460825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.810155 (E_RNA) where: Base-Base interactions energy: -377.000 where: short stacking energy: -143.640 Base-Backbone interact. energy: -0.483 local terms energy: -137.327072 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -488.119003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.119003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.257441 (E_RNA) where: Base-Base interactions energy: -381.687 where: short stacking energy: -138.604 Base-Backbone interact. energy: -0.251 local terms energy: -108.319483 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -36.833 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: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -445.326813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.326813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.399502 (E_RNA) where: Base-Base interactions energy: -331.872 where: short stacking energy: -114.558 Base-Backbone interact. energy: -0.189 local terms energy: -117.182011 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 3.073 (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: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -451.244240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.244240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.310616 (E_RNA) where: Base-Base interactions energy: -332.295 where: short stacking energy: -121.120 Base-Backbone interact. energy: -0.850 local terms energy: -124.165290 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -604.135004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.135004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.193300 (E_RNA) where: Base-Base interactions energy: -447.136 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.000 local terms energy: -157.137810 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -604.556939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.556939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.725076 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.280 local terms energy: -164.869750 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.021 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: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -593.711001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.969037 (E_RNA) where: Base-Base interactions energy: -430.836 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.215 local terms energy: -163.662438 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -581.127880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.127880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.295505 (E_RNA) where: Base-Base interactions energy: -428.773 where: short stacking energy: -154.268 Base-Backbone interact. energy: -0.003 local terms energy: -152.519620 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -540.475951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.475951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.064741 (E_RNA) where: Base-Base interactions energy: -405.609 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.265 local terms energy: -135.190593 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -41.026 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: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -527.591140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.591140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.201795 (E_RNA) where: Base-Base interactions energy: -390.487 where: short stacking energy: -143.019 Base-Backbone interact. energy: 0.352 local terms energy: -144.066696 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 6.611 (S_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: 38 Temperature: 1.200000 Total energy: -524.624377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.624377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.172453 (E_RNA) where: Base-Base interactions energy: -394.773 where: short stacking energy: -140.862 Base-Backbone interact. energy: -0.027 local terms energy: -131.371874 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -496.797823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.797823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.778274 (E_RNA) where: Base-Base interactions energy: -386.480 where: short stacking energy: -128.540 Base-Backbone interact. energy: -0.162 local terms energy: -111.136702 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -34.813 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: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -473.447473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.447473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.801945 (E_RNA) where: Base-Base interactions energy: -359.863 where: short stacking energy: -125.530 Base-Backbone interact. energy: -0.468 local terms energy: -117.470871 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -435.141557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.141557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.861830 (E_RNA) where: Base-Base interactions energy: -335.303 where: short stacking energy: -120.610 Base-Backbone interact. energy: -0.741 local terms energy: -112.869240 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 13.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -602.634161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.634161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.717038 (E_RNA) where: Base-Base interactions energy: -442.323 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.002 local terms energy: -162.597981 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -604.149204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.149204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.270203 (E_RNA) where: Base-Base interactions energy: -440.240 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.001 local terms energy: -164.029258 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -50.956 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: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -584.179745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.179745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.402043 (E_RNA) where: Base-Base interactions energy: -429.080 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.005 local terms energy: -155.317666 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -572.873459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.873459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.181481 (E_RNA) where: Base-Base interactions energy: -419.267 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.013 local terms energy: -153.901981 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -529.086217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.086217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.811868 (E_RNA) where: Base-Base interactions energy: -387.252 where: short stacking energy: -139.176 Base-Backbone interact. energy: 1.148 local terms energy: -145.707903 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -518.428480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.428480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.230869 (E_RNA) where: Base-Base interactions energy: -396.126 where: short stacking energy: -141.578 Base-Backbone interact. energy: -0.065 local terms energy: -123.039819 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -544.077451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.077451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.771387 (E_RNA) where: Base-Base interactions energy: -407.543 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.043 local terms energy: -140.814557 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -483.370219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.370219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.377860 (E_RNA) where: Base-Base interactions energy: -369.338 where: short stacking energy: -132.812 Base-Backbone interact. energy: 0.053 local terms energy: -117.816839 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -467.034944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.034944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.527519 (E_RNA) where: Base-Base interactions energy: -357.366 where: short stacking energy: -134.524 Base-Backbone interact. energy: -0.736 local terms energy: -119.425658 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 10.493 (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: 39 Temperature: 1.350000 Total energy: -478.911012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.911012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.805830 (E_RNA) where: Base-Base interactions energy: -352.568 where: short stacking energy: -127.520 Base-Backbone interact. energy: -1.865 local terms energy: -128.103772 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -609.007887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.007887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.101974 (E_RNA) where: Base-Base interactions energy: -445.873 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.000 local terms energy: -163.228423 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -595.559347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.559347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.104343 (E_RNA) where: Base-Base interactions energy: -436.334 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.334 local terms energy: -159.859498 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -583.474975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.474975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.539894 (E_RNA) where: Base-Base interactions energy: -422.897 where: short stacking energy: -155.999 Base-Backbone interact. energy: -0.043 local terms energy: -161.463595 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -577.856814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.856814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.254977 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.002 local terms energy: -144.200415 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -534.149182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.149182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.714411 (E_RNA) where: Base-Base interactions energy: -399.569 where: short stacking energy: -142.486 Base-Backbone interact. energy: -0.063 local terms energy: -135.082726 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -538.348773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.348773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.773072 (E_RNA) where: Base-Base interactions energy: -400.829 where: short stacking energy: -144.977 Base-Backbone interact. energy: 0.169 local terms energy: -138.113697 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -36.936 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: 40 Temperature: 1.200000 Total energy: -492.283284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.283284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.035153 (E_RNA) where: Base-Base interactions energy: -362.042 where: short stacking energy: -130.981 Base-Backbone interact. energy: 1.254 local terms energy: -136.541191 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -540.106677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.106677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.739386 (E_RNA) where: Base-Base interactions energy: -403.334 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.238 local terms energy: -138.167370 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -512.128793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.128793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.416175 (E_RNA) where: Base-Base interactions energy: -383.005 where: short stacking energy: -141.676 Base-Backbone interact. energy: -0.019 local terms energy: -131.780385 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -452.581980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.581980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.955276 (E_RNA) where: Base-Base interactions energy: -335.469 where: short stacking energy: -123.622 Base-Backbone interact. energy: -0.221 local terms energy: -124.265005 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 7.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -602.432408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.432408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.924316 (E_RNA) where: Base-Base interactions energy: -442.930 where: short stacking energy: -171.915 Base-Backbone interact. energy: -0.001 local terms energy: -160.092202 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -599.057821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.057821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.440652 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.001 local terms energy: -160.393418 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -579.667256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.667256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.670051 (E_RNA) where: Base-Base interactions energy: -419.634 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.044 local terms energy: -161.553577 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -588.867087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.867087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.202111 (E_RNA) where: Base-Base interactions energy: -435.759 where: short stacking energy: -166.305 Base-Backbone interact. energy: 0.271 local terms energy: -153.713911 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -538.097435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.097435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.910924 (E_RNA) where: Base-Base interactions energy: -412.236 where: short stacking energy: -149.621 Base-Backbone interact. energy: 4.382 local terms energy: -131.056789 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -37.629 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: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -528.581617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.581617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.415551 (E_RNA) where: Base-Base interactions energy: -389.710 where: short stacking energy: -139.679 Base-Backbone interact. energy: 1.556 local terms energy: -141.261007 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -494.455469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.455469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.095209 (E_RNA) where: Base-Base interactions energy: -365.087 where: short stacking energy: -125.918 Base-Backbone interact. energy: -0.078 local terms energy: -132.929913 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -547.323606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.323606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.539098 (E_RNA) where: Base-Base interactions energy: -400.106 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.003 local terms energy: -148.778288 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -545.147945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.147945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.320588 (E_RNA) where: Base-Base interactions energy: -415.981 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.004 local terms energy: -131.913473 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -459.987177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.987177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.233021 (E_RNA) where: Base-Base interactions energy: -357.878 where: short stacking energy: -130.279 Base-Backbone interact. energy: 0.486 local terms energy: -106.840967 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -611.190782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.190782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.356686 (E_RNA) where: Base-Base interactions energy: -446.384 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.010 local terms energy: -165.567589 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -600.861143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.861143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.304724 (E_RNA) where: Base-Base interactions energy: -438.690 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.042 local terms energy: -162.572185 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -590.420209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.420209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.840518 (E_RNA) where: Base-Base interactions energy: -436.619 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.575 local terms energy: -153.646345 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -569.060362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.060362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.401282 (E_RNA) where: Base-Base interactions energy: -421.715 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.239 local terms energy: -148.851321 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -539.068584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.068584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.071166 (E_RNA) where: Base-Base interactions energy: -403.185 where: short stacking energy: -144.742 Base-Backbone interact. energy: -1.270 local terms energy: -135.616521 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -526.786101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.786101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.293254 (E_RNA) where: Base-Base interactions energy: -385.865 where: short stacking energy: -136.482 Base-Backbone interact. energy: -0.264 local terms energy: -142.164877 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 1.507 (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: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -557.603778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.603778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.956479 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -150.209 Base-Backbone interact. energy: -0.001 local terms energy: -155.140597 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -487.504325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.504325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.918394 (E_RNA) where: Base-Base interactions energy: -364.439 where: short stacking energy: -136.672 Base-Backbone interact. energy: -0.335 local terms energy: -129.145170 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 6.414 (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: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -534.931194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.931194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.234242 (E_RNA) where: Base-Base interactions energy: -412.192 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.055 local terms energy: -125.740806 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -9.297 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.753 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -435.040431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.040431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.775699 (E_RNA) where: Base-Base interactions energy: -332.773 where: short stacking energy: -116.612 Base-Backbone interact. energy: -0.010 local terms energy: -107.993329 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -608.607962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.607962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.435757 (E_RNA) where: Base-Base interactions energy: -443.010 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.002 local terms energy: -166.423871 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -608.486967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.486967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.615891 (E_RNA) where: Base-Base interactions energy: -442.957 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.001 local terms energy: -165.673933 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -589.447593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.447593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.720971 (E_RNA) where: Base-Base interactions energy: -437.804 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.240 local terms energy: -151.677391 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -48.545 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: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -587.331530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.331530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.495584 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.294 local terms energy: -157.561910 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -544.928773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.928773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.409148 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -152.422 Base-Backbone interact. energy: 0.153 local terms energy: -134.903970 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -38.335 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: 43 Temperature: 1.150000 Total energy: -521.139150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.139150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.814579 (E_RNA) where: Base-Base interactions energy: -389.099 where: short stacking energy: -135.424 Base-Backbone interact. energy: 2.380 local terms energy: -135.095208 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -38.635 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: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -543.678982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.678982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.421650 (E_RNA) where: Base-Base interactions energy: -406.318 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.009 local terms energy: -139.416282 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -559.934565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.934565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.214022 (E_RNA) where: Base-Base interactions energy: -425.286 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.290 local terms energy: -134.637352 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -488.453062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.453062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.315227 (E_RNA) where: Base-Base interactions energy: -375.121 where: short stacking energy: -133.758 Base-Backbone interact. energy: -0.262 local terms energy: -116.931670 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 3.862 (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: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -463.599837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.599837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.062208 (E_RNA) where: Base-Base interactions energy: -358.305 where: short stacking energy: -131.828 Base-Backbone interact. energy: -0.497 local terms energy: -109.260681 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -603.987271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.987271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.117895 (E_RNA) where: Base-Base interactions energy: -437.407 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.246 local terms energy: -166.729625 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -602.872687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.872687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.172778 (E_RNA) where: Base-Base interactions energy: -442.391 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.061 local terms energy: -161.769296 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -592.526329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.526329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.952372 (E_RNA) where: Base-Base interactions energy: -432.516 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.003 local terms energy: -161.220374 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -582.496574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.496574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.505117 (E_RNA) where: Base-Base interactions energy: -434.425 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.000 local terms energy: -148.079818 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -549.756341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.756341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.418931 (E_RNA) where: Base-Base interactions energy: -412.057 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.527 local terms energy: -137.834212 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -543.125787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.125787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.083809 (E_RNA) where: Base-Base interactions energy: -396.872 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.872 local terms energy: -147.339738 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -41.307 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: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -548.015606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.015606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.257391 (E_RNA) where: Base-Base interactions energy: -402.422 where: short stacking energy: -158.314 Base-Backbone interact. energy: 0.052 local terms energy: -145.887080 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -47.096 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: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -542.467718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.467718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.926810 (E_RNA) where: Base-Base interactions energy: -398.443 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.018 local terms energy: -146.081536 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -485.916889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.916889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.633020 (E_RNA) where: Base-Base interactions energy: -359.421 where: short stacking energy: -133.215 Base-Backbone interact. energy: -0.946 local terms energy: -131.265480 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 5.716 (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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -460.273842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.273842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.525268 (E_RNA) where: Base-Base interactions energy: -347.091 where: short stacking energy: -131.230 Base-Backbone interact. energy: -1.063 local terms energy: -116.371713 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -606.714543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.714543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.034408 (E_RNA) where: Base-Base interactions energy: -444.077 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.491 local terms energy: -162.466682 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -51.068 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: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -590.020400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.020400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.526643 (E_RNA) where: Base-Base interactions energy: -430.681 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.132 local terms energy: -160.415414 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -594.961821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.961821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.253412 (E_RNA) where: Base-Base interactions energy: -440.981 where: short stacking energy: -173.989 Base-Backbone interact. energy: -0.000 local terms energy: -154.271763 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -49.392 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: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -594.225694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.225694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.438087 (E_RNA) where: Base-Base interactions energy: -431.324 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.000 local terms energy: -163.113387 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -558.134120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.134120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.965909 (E_RNA) where: Base-Base interactions energy: -420.912 where: short stacking energy: -156.978 Base-Backbone interact. energy: 7.199 local terms energy: -145.253682 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -563.295941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.295941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.835340 (E_RNA) where: Base-Base interactions energy: -415.972 where: short stacking energy: -161.294 Base-Backbone interact. energy: -0.048 local terms energy: -147.815552 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -528.646791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.646791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.800889 (E_RNA) where: Base-Base interactions energy: -412.612 where: short stacking energy: -148.140 Base-Backbone interact. energy: 2.012 local terms energy: -118.201465 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -546.545381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.545381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.766279 (E_RNA) where: Base-Base interactions energy: -397.153 where: short stacking energy: -141.033 Base-Backbone interact. energy: -0.002 local terms energy: -149.611324 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -47.341 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: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -480.821397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.821397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.680515 (E_RNA) where: Base-Base interactions energy: -351.965 where: short stacking energy: -138.231 Base-Backbone interact. energy: 0.919 local terms energy: -135.634473 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -449.208114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.208114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.714173 (E_RNA) where: Base-Base interactions energy: -348.569 where: short stacking energy: -116.284 Base-Backbone interact. energy: -0.214 local terms energy: -102.931690 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -605.090197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.090197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.484584 (E_RNA) where: Base-Base interactions energy: -433.955 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.006 local terms energy: -171.745855 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -601.101284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.101284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.563104 (E_RNA) where: Base-Base interactions energy: -443.466 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.001 local terms energy: -159.737487 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -600.243671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.243671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.609291 (E_RNA) where: Base-Base interactions energy: -434.501 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.001 local terms energy: -166.409891 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -598.187658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.187658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.247296 (E_RNA) where: Base-Base interactions energy: -433.413 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.122 local terms energy: -164.712412 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -552.719672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.719672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.162866 (E_RNA) where: Base-Base interactions energy: -408.541 where: short stacking energy: -148.121 Base-Backbone interact. energy: 0.768 local terms energy: -146.389999 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -43.389 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: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -565.478010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.478010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.497639 (E_RNA) where: Base-Base interactions energy: -418.006 where: short stacking energy: -156.263 Base-Backbone interact. energy: 0.693 local terms energy: -149.184875 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -549.716662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.716662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.970627 (E_RNA) where: Base-Base interactions energy: -421.862 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.181 local terms energy: -127.941835 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -517.440425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.440425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.585046 (E_RNA) where: Base-Base interactions energy: -388.545 where: short stacking energy: -137.749 Base-Backbone interact. energy: -1.149 local terms energy: -129.891896 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -479.590064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.590064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.372026 (E_RNA) where: Base-Base interactions energy: -367.319 where: short stacking energy: -136.439 Base-Backbone interact. energy: -0.062 local terms energy: -117.990944 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 5.782 (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: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -478.894340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.894340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.782782 (E_RNA) where: Base-Base interactions energy: -353.107 where: short stacking energy: -134.637 Base-Backbone interact. energy: -0.375 local terms energy: -133.300626 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -605.090843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.090843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.110894 (E_RNA) where: Base-Base interactions energy: -439.886 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.011 local terms energy: -165.372971 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -608.448893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.448893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.503737 (E_RNA) where: Base-Base interactions energy: -448.446 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.002 local terms energy: -160.254404 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.055 (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: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -593.667858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.667858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.795648 (E_RNA) where: Base-Base interactions energy: -436.149 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.004 local terms energy: -158.337028 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -586.635514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.635514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.804780 (E_RNA) where: Base-Base interactions energy: -434.567 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.354 local terms energy: -151.883436 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -542.973561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.973561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.315505 (E_RNA) where: Base-Base interactions energy: -403.188 where: short stacking energy: -142.296 Base-Backbone interact. energy: -0.117 local terms energy: -140.010223 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -573.874035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.874035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.699272 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.016 local terms energy: -149.816611 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -557.296016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.296016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.647255 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.012 local terms energy: -142.331515 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -488.073542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.073542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.235587 (E_RNA) where: Base-Base interactions energy: -364.889 where: short stacking energy: -134.973 Base-Backbone interact. energy: -0.006 local terms energy: -128.340459 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -495.395328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.395328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.903388 (E_RNA) where: Base-Base interactions energy: -382.142 where: short stacking energy: -135.229 Base-Backbone interact. energy: 0.403 local terms energy: -115.164022 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 1.508 (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: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -461.255435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.255435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.876204 (E_RNA) where: Base-Base interactions energy: -346.719 where: short stacking energy: -128.810 Base-Backbone interact. energy: -0.787 local terms energy: -123.370144 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 9.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -601.756744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.756744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.874739 (E_RNA) where: Base-Base interactions energy: -444.427 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.024 local terms energy: -157.756553 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -601.655568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.655568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.813435 (E_RNA) where: Base-Base interactions energy: -431.994 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.243 local terms energy: -169.575854 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -50.019 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: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -583.798802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.798802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.292306 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.575 local terms energy: -162.426371 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -594.289826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.289826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.865106 (E_RNA) where: Base-Base interactions energy: -426.075 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.001 local terms energy: -168.789266 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -583.876028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.876028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.000598 (E_RNA) where: Base-Base interactions energy: -435.597 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.002 local terms energy: -148.400788 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -48.501 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: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -531.321043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.321043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.669199 (E_RNA) where: Base-Base interactions energy: -396.920 where: short stacking energy: -142.063 Base-Backbone interact. energy: 1.219 local terms energy: -135.968311 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -485.231028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.231028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.713417 (E_RNA) where: Base-Base interactions energy: -348.385 where: short stacking energy: -129.741 Base-Backbone interact. energy: -0.737 local terms energy: -142.591393 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -540.631636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.631636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.608130 (E_RNA) where: Base-Base interactions energy: -406.119 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.091 local terms energy: -135.398044 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -478.962454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.962454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.302773 (E_RNA) where: Base-Base interactions energy: -349.384 where: short stacking energy: -129.965 Base-Backbone interact. energy: -0.549 local terms energy: -135.369326 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 6.340 (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: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -483.001063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.001063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.010388 (E_RNA) where: Base-Base interactions energy: -363.206 where: short stacking energy: -126.145 Base-Backbone interact. energy: -0.740 local terms energy: -121.064948 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -597.983006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.983006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.032898 (E_RNA) where: Base-Base interactions energy: -435.959 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.005 local terms energy: -162.068635 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -612.334835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.334835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.457534 (E_RNA) where: Base-Base interactions energy: -444.945 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.041 local terms energy: -167.471405 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -603.543083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.543083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.735294 (E_RNA) where: Base-Base interactions energy: -440.015 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.000 local terms energy: -163.720034 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -49.859 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: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -587.481532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.481532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.040219 (E_RNA) where: Base-Base interactions energy: -435.070 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.008 local terms energy: -154.048246 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -581.609040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.609040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.690566 (E_RNA) where: Base-Base interactions energy: -423.632 where: short stacking energy: -157.143 Base-Backbone interact. energy: -0.001 local terms energy: -158.057362 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -545.878372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.878372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.760098 (E_RNA) where: Base-Base interactions energy: -403.828 where: short stacking energy: -141.661 Base-Backbone interact. energy: 3.412 local terms energy: -146.344577 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -496.804927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.804927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.454116 (E_RNA) where: Base-Base interactions energy: -365.894 where: short stacking energy: -139.888 Base-Backbone interact. energy: 0.648 local terms energy: -134.208463 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 2.649 (S_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: 49 Temperature: 1.250000 Total energy: -551.244309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.244309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.648666 (E_RNA) where: Base-Base interactions energy: -401.850 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.282 local terms energy: -152.516748 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -468.587705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.587705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.030777 (E_RNA) where: Base-Base interactions energy: -365.275 where: short stacking energy: -134.141 Base-Backbone interact. energy: 0.425 local terms energy: -109.180910 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -1.421 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 5.443 (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: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -487.298964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.298964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.076705 (E_RNA) where: Base-Base interactions energy: -367.289 where: short stacking energy: -135.371 Base-Backbone interact. energy: -0.512 local terms energy: -123.276126 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -39.001 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: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -607.390084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.390084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.494708 (E_RNA) where: Base-Base interactions energy: -447.597 where: short stacking energy: -173.444 Base-Backbone interact. energy: -0.001 local terms energy: -159.897180 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -48.560 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: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -594.101241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.101241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.486443 (E_RNA) where: Base-Base interactions energy: -437.945 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.001 local terms energy: -156.540428 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -48.381 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: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -599.830988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.830988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.140177 (E_RNA) where: Base-Base interactions energy: -432.909 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.001 local terms energy: -167.230825 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -579.720783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.720783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.107112 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.248 local terms energy: -151.439488 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -576.325581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.325581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.852836 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.002 local terms energy: -152.950202 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -537.187549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.187549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.870374 (E_RNA) where: Base-Base interactions energy: -403.476 where: short stacking energy: -146.987 Base-Backbone interact. energy: 0.391 local terms energy: -134.786100 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -38.726 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: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -566.376499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.376499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.678456 (E_RNA) where: Base-Base interactions energy: -413.256 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.068 local terms energy: -153.354324 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -50.456 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: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -478.089629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.089629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.540337 (E_RNA) where: Base-Base interactions energy: -351.996 where: short stacking energy: -125.149 Base-Backbone interact. energy: -0.000 local terms energy: -129.544147 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -494.163931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.163931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.032867 (E_RNA) where: Base-Base interactions energy: -370.695 where: short stacking energy: -136.508 Base-Backbone interact. energy: -1.100 local terms energy: -124.238455 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -452.944297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.944297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.538101 (E_RNA) where: Base-Base interactions energy: -339.631 where: short stacking energy: -129.561 Base-Backbone interact. energy: -0.685 local terms energy: -120.221803 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -604.870112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.870112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.168611 (E_RNA) where: Base-Base interactions energy: -438.566 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.001 local terms energy: -166.601686 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -51.601 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: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -600.734455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.734455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.955199 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.007 local terms energy: -160.534429 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -49.091 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: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -595.752147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.752147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.090945 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.156 local terms energy: -171.478365 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -52.152 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: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -585.998077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.998077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.726447 (E_RNA) where: Base-Base interactions energy: -428.028 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.074 local terms energy: -158.623649 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -583.243767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.243767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.953190 (E_RNA) where: Base-Base interactions energy: -430.377 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.010 local terms energy: -153.795016 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -595.609241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.609241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.993979 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -164.603 Base-Backbone interact. energy: 0.158 local terms energy: -163.218173 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -531.118713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.118713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.275670 (E_RNA) where: Base-Base interactions energy: -394.724 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.410 local terms energy: -137.142167 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -477.032041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.032041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.865724 (E_RNA) where: Base-Base interactions energy: -349.156 where: short stacking energy: -131.696 Base-Backbone interact. energy: -0.012 local terms energy: -134.658918 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -496.946160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.946160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.750841 (E_RNA) where: Base-Base interactions energy: -370.966 where: short stacking energy: -136.472 Base-Backbone interact. energy: 0.588 local terms energy: -127.372762 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -37.145 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: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -475.689591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.689591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.332686 (E_RNA) where: Base-Base interactions energy: -356.500 where: short stacking energy: -132.161 Base-Backbone interact. energy: -0.543 local terms energy: -129.289401 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 10.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -605.001107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.001107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.511630 (E_RNA) where: Base-Base interactions energy: -446.948 where: short stacking energy: -171.220 Base-Backbone interact. energy: -0.002 local terms energy: -158.561350 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.676 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: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -599.099631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.099631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.472347 (E_RNA) where: Base-Base interactions energy: -430.136 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.239 local terms energy: -169.097044 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -586.862741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.862741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.264581 (E_RNA) where: Base-Base interactions energy: -428.712 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.000 local terms energy: -158.551857 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -49.716 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: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -577.734920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.734920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.988264 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.162 local terms energy: -150.584463 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -588.537839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.537839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.614891 (E_RNA) where: Base-Base interactions energy: -432.568 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.804 local terms energy: -156.242376 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -49.627 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: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -569.668409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.668409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.087436 (E_RNA) where: Base-Base interactions energy: -415.034 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.002 local terms energy: -156.329707 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -517.090088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.090088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.466353 (E_RNA) where: Base-Base interactions energy: -384.229 where: short stacking energy: -141.150 Base-Backbone interact. energy: -1.038 local terms energy: -137.199055 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -498.329467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.329467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.636689 (E_RNA) where: Base-Base interactions energy: -365.328 where: short stacking energy: -133.926 Base-Backbone interact. energy: 0.598 local terms energy: -136.717744 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -492.151345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.151345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.855590 (E_RNA) where: Base-Base interactions energy: -374.659 where: short stacking energy: -135.429 Base-Backbone interact. energy: -0.156 local terms energy: -118.040736 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -34.609 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: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -462.196644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.196644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.711400 (E_RNA) where: Base-Base interactions energy: -336.229 where: short stacking energy: -127.039 Base-Backbone interact. energy: 1.098 local terms energy: -137.580440 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 10.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -613.588425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.588425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.771017 (E_RNA) where: Base-Base interactions energy: -438.008 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.000 local terms energy: -175.762275 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -51.656 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: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -601.514621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.514621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.790481 (E_RNA) where: Base-Base interactions energy: -437.351 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.002 local terms energy: -165.177848 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -592.075950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.075950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.394603 (E_RNA) where: Base-Base interactions energy: -431.317 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.003 local terms energy: -161.074352 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -50.510 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: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -584.013726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.013726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.263941 (E_RNA) where: Base-Base interactions energy: -431.351 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.000 local terms energy: -152.912908 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -576.272022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.272022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.576853 (E_RNA) where: Base-Base interactions energy: -424.661 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.241 local terms energy: -152.674349 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -574.689067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.689067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.453932 (E_RNA) where: Base-Base interactions energy: -420.141 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.257 local terms energy: -155.877639 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -510.445086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.445086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.071817 (E_RNA) where: Base-Base interactions energy: -373.828 where: short stacking energy: -142.139 Base-Backbone interact. energy: -1.391 local terms energy: -136.852032 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 1.627 (S_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: 53 Temperature: 1.250000 Total energy: -504.767472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.767472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.975413 (E_RNA) where: Base-Base interactions energy: -378.618 where: short stacking energy: -138.802 Base-Backbone interact. energy: 4.003 local terms energy: -131.360354 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -474.383133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.383133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.211236 (E_RNA) where: Base-Base interactions energy: -352.248 where: short stacking energy: -135.668 Base-Backbone interact. energy: 0.398 local terms energy: -129.284303 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -463.218836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.218836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.130593 (E_RNA) where: Base-Base interactions energy: -354.606 where: short stacking energy: -133.594 Base-Backbone interact. energy: -0.555 local terms energy: -116.970137 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 8.912 (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: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -615.101562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.101562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.210222 (E_RNA) where: Base-Base interactions energy: -455.245 where: short stacking energy: -175.449 Base-Backbone interact. energy: -0.003 local terms energy: -159.961932 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -610.785918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.785918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.078889 (E_RNA) where: Base-Base interactions energy: -445.960 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.156 local terms energy: -165.621502 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -599.673775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.673775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.924788 (E_RNA) where: Base-Base interactions energy: -432.565 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.000 local terms energy: -167.360008 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -602.249554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.249554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.699210 (E_RNA) where: Base-Base interactions energy: -439.423 where: short stacking energy: -172.519 Base-Backbone interact. energy: -0.001 local terms energy: -163.275337 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -48.473 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: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -578.003640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.003640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.643411 (E_RNA) where: Base-Base interactions energy: -431.654 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.001 local terms energy: -147.299144 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -559.573064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.573064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.638307 (E_RNA) where: Base-Base interactions energy: -408.205 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.722 local terms energy: -151.761173 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -520.736189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.736189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.056566 (E_RNA) where: Base-Base interactions energy: -400.006 where: short stacking energy: -142.457 Base-Backbone interact. energy: -0.476 local terms energy: -121.573726 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -508.179675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.179675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.675284 (E_RNA) where: Base-Base interactions energy: -381.634 where: short stacking energy: -143.646 Base-Backbone interact. energy: -0.786 local terms energy: -128.255830 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -457.640280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.640280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.185153 (E_RNA) where: Base-Base interactions energy: -343.753 where: short stacking energy: -119.279 Base-Backbone interact. energy: -0.303 local terms energy: -121.129676 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -482.893315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.893315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.033032 (E_RNA) where: Base-Base interactions energy: -357.477 where: short stacking energy: -130.354 Base-Backbone interact. energy: -0.303 local terms energy: -132.252585 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -602.206595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.206595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.505891 (E_RNA) where: Base-Base interactions energy: -443.489 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.239 local terms energy: -158.777000 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -47.794 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: 55 Temperature: 0.950000 Total energy: -596.982739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.982739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.312665 (E_RNA) where: Base-Base interactions energy: -437.131 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.001 local terms energy: -160.180509 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -50.301 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: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -590.857157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.857157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.916991 (E_RNA) where: Base-Base interactions energy: -433.357 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.042 local terms energy: -157.704469 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -580.642624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.642624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.970714 (E_RNA) where: Base-Base interactions energy: -428.568 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.001 local terms energy: -152.922476 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -583.397010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.397010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.612941 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.157 local terms energy: -146.832656 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -45.799 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: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -582.842694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.842694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.033863 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.002 local terms energy: -152.226593 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -515.311613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.311613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.510153 (E_RNA) where: Base-Base interactions energy: -385.340 where: short stacking energy: -138.328 Base-Backbone interact. energy: -0.808 local terms energy: -130.362064 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -32.807 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: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -466.762760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.762760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.721741 (E_RNA) where: Base-Base interactions energy: -348.851 where: short stacking energy: -123.746 Base-Backbone interact. energy: 0.159 local terms energy: -124.029698 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -495.443014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.443014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.421262 (E_RNA) where: Base-Base interactions energy: -361.779 where: short stacking energy: -127.197 Base-Backbone interact. energy: 1.922 local terms energy: -137.563737 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -38.045 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: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -489.032591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.032591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.184545 (E_RNA) where: Base-Base interactions energy: -372.160 where: short stacking energy: -136.277 Base-Backbone interact. energy: -0.537 local terms energy: -119.487558 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 3.152 (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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -613.886934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.886934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.076621 (E_RNA) where: Base-Base interactions energy: -452.288 where: short stacking energy: -172.731 Base-Backbone interact. energy: -0.000 local terms energy: -161.788105 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -52.255 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: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -600.795744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.795744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.004758 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.001 local terms energy: -165.384527 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -47.138 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: 56 Temperature: 1.000000 Total energy: -598.222824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.222824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.546281 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.001 local terms energy: -162.775923 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -576.845774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.845774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.237953 (E_RNA) where: Base-Base interactions energy: -425.677 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.123 local terms energy: -151.654504 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -575.820576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.820576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.402876 (E_RNA) where: Base-Base interactions energy: -428.132 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.001 local terms energy: -148.269338 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -565.096020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.096020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.746275 (E_RNA) where: Base-Base interactions energy: -401.944 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.122 local terms energy: -163.680056 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -515.779160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.779160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.549612 (E_RNA) where: Base-Base interactions energy: -387.331 where: short stacking energy: -147.908 Base-Backbone interact. energy: -0.251 local terms energy: -129.967889 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -458.347943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.347943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.617947 (E_RNA) where: Base-Base interactions energy: -354.006 where: short stacking energy: -137.649 Base-Backbone interact. energy: -0.694 local terms energy: -109.917991 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -480.134856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.134856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.634452 (E_RNA) where: Base-Base interactions energy: -368.161 where: short stacking energy: -132.521 Base-Backbone interact. energy: 4.150 local terms energy: -118.623170 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -474.910543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.910543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.619060 (E_RNA) where: Base-Base interactions energy: -356.198 where: short stacking energy: -134.182 Base-Backbone interact. energy: 1.832 local terms energy: -124.253811 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -609.025448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.025448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.254349 (E_RNA) where: Base-Base interactions energy: -450.567 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.001 local terms energy: -158.686645 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -598.839160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.839160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.090164 (E_RNA) where: Base-Base interactions energy: -428.857 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.000 local terms energy: -170.232666 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -583.814440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.814440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.427176 (E_RNA) where: Base-Base interactions energy: -432.536 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.002 local terms energy: -151.889709 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -50.461 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: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -585.016563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.016563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.479372 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -164.944 Base-Backbone interact. energy: 2.596 local terms energy: -153.472604 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -51.050 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: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -578.402913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.402913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.817397 (E_RNA) where: Base-Base interactions energy: -424.640 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.156 local terms energy: -156.157257 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -571.884147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.884147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.866114 (E_RNA) where: Base-Base interactions energy: -421.198 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.005 local terms energy: -151.663741 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -47.757 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: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -509.992696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.992696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.078864 (E_RNA) where: Base-Base interactions energy: -372.749 where: short stacking energy: -131.072 Base-Backbone interact. energy: -0.784 local terms energy: -137.546418 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 1.086 (S_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: 57 Temperature: 1.250000 Total energy: -492.501687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.501687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.400123 (E_RNA) where: Base-Base interactions energy: -365.130 where: short stacking energy: -137.690 Base-Backbone interact. energy: -0.414 local terms energy: -127.856699 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -35.588 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: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -456.693865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.693865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.261316 (E_RNA) where: Base-Base interactions energy: -353.708 where: short stacking energy: -132.487 Base-Backbone interact. energy: 1.164 local terms energy: -115.717221 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 11.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -482.498911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.498911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.683218 (E_RNA) where: Base-Base interactions energy: -354.724 where: short stacking energy: -135.669 Base-Backbone interact. energy: -0.714 local terms energy: -130.244629 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -604.931577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.931577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.071506 (E_RNA) where: Base-Base interactions energy: -435.388 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.002 local terms energy: -169.681198 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -51.727 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -607.248757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.248757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.582631 (E_RNA) where: Base-Base interactions energy: -450.454 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.165 local terms energy: -156.963888 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -590.910915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.910915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.083558 (E_RNA) where: Base-Base interactions energy: -425.500 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.003 local terms energy: -165.580737 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -591.105322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.105322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.414694 (E_RNA) where: Base-Base interactions energy: -436.032 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.001 local terms energy: -157.281781 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -585.023198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.023198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.282700 (E_RNA) where: Base-Base interactions energy: -430.751 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.002 local terms energy: -154.530155 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -47.287 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: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -563.970718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.970718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.144863 (E_RNA) where: Base-Base interactions energy: -414.475 where: short stacking energy: -153.446 Base-Backbone interact. energy: -0.001 local terms energy: -149.668633 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -517.451924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.451924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.412841 (E_RNA) where: Base-Base interactions energy: -383.431 where: short stacking energy: -144.624 Base-Backbone interact. energy: -0.146 local terms energy: -135.835786 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -499.956780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.956780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.473040 (E_RNA) where: Base-Base interactions energy: -361.320 where: short stacking energy: -128.873 Base-Backbone interact. energy: -0.546 local terms energy: -143.606925 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -493.967170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.967170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.876483 (E_RNA) where: Base-Base interactions energy: -377.134 where: short stacking energy: -137.524 Base-Backbone interact. energy: -0.203 local terms energy: -118.539898 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -451.309119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.309119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.095235 (E_RNA) where: Base-Base interactions energy: -336.806 where: short stacking energy: -124.732 Base-Backbone interact. energy: -0.318 local terms energy: -119.971325 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -607.033535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.033535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.295355 (E_RNA) where: Base-Base interactions energy: -436.711 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.583 local terms energy: -170.001326 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -601.260167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.260167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.529229 (E_RNA) where: Base-Base interactions energy: -436.109 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.242 local terms energy: -166.230846 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -599.992263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.992263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.286416 (E_RNA) where: Base-Base interactions energy: -437.803 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.003 local terms energy: -162.480676 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -50.206 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: 59 Temperature: 1.050000 Total energy: -584.804456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.804456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.938942 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.001 local terms energy: -153.302949 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -46.098 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: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -572.580369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.580369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.018935 (E_RNA) where: Base-Base interactions energy: -426.168 where: short stacking energy: -154.669 Base-Backbone interact. energy: -0.001 local terms energy: -148.261038 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -528.430601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.430601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.396453 (E_RNA) where: Base-Base interactions energy: -386.565 where: short stacking energy: -147.580 Base-Backbone interact. energy: 0.197 local terms energy: -146.325511 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 3.966 (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: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -558.168860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.168860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.596223 (E_RNA) where: Base-Base interactions energy: -406.909 where: short stacking energy: -148.842 Base-Backbone interact. energy: -0.295 local terms energy: -151.787457 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -493.577828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.577828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.310139 (E_RNA) where: Base-Base interactions energy: -361.772 where: short stacking energy: -122.944 Base-Backbone interact. energy: -0.364 local terms energy: -133.173778 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -491.345763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.345763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.498080 (E_RNA) where: Base-Base interactions energy: -363.850 where: short stacking energy: -134.115 Base-Backbone interact. energy: -0.158 local terms energy: -131.490379 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -455.950292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.950292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.931506 (E_RNA) where: Base-Base interactions energy: -332.812 where: short stacking energy: -118.953 Base-Backbone interact. energy: 1.100 local terms energy: -129.220242 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 4.981 (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: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -608.987455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.987455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.313327 (E_RNA) where: Base-Base interactions energy: -443.213 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.518 local terms energy: -165.582084 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -25.878 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: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -597.805004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.805004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.104774 (E_RNA) where: Base-Base interactions energy: -441.222 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.003 local terms energy: -157.148320 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -595.114467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.114467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.400006 (E_RNA) where: Base-Base interactions energy: -442.268 where: short stacking energy: -172.942 Base-Backbone interact. energy: -0.001 local terms energy: -153.130813 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -586.890713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.890713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.829789 (E_RNA) where: Base-Base interactions energy: -432.893 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.291 local terms energy: -154.644941 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -48.604 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: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -577.479850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.479850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.816698 (E_RNA) where: Base-Base interactions energy: -428.972 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.005 local terms energy: -149.658058 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -527.336600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.336600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.190709 (E_RNA) where: Base-Base interactions energy: -387.381 where: short stacking energy: -142.333 Base-Backbone interact. energy: 0.596 local terms energy: -142.405351 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -556.717759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.717759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.143622 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.000 local terms energy: -139.776808 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -481.699887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.699887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.579859 (E_RNA) where: Base-Base interactions energy: -352.917 where: short stacking energy: -133.998 Base-Backbone interact. energy: 2.146 local terms energy: -136.808429 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -473.310302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.310302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.150486 (E_RNA) where: Base-Base interactions energy: -360.633 where: short stacking energy: -131.733 Base-Backbone interact. energy: 0.124 local terms energy: -117.641791 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -472.270068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.270068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.493623 (E_RNA) where: Base-Base interactions energy: -352.783 where: short stacking energy: -128.267 Base-Backbone interact. energy: -0.048 local terms energy: -124.662788 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -616.756882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.756882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.897505 (E_RNA) where: Base-Base interactions energy: -448.642 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.000 local terms energy: -168.255210 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -605.691493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.691493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.267764 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.161 local terms energy: -165.259913 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -592.775490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.775490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.003378 (E_RNA) where: Base-Base interactions energy: -439.926 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.001 local terms energy: -153.076975 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.308 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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -590.062670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.062670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.599736 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.012 local terms energy: -163.339471 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -583.971076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.971076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.131312 (E_RNA) where: Base-Base interactions energy: -439.842 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.049 local terms energy: -144.439658 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.160 (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: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -568.003539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.003539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.227843 (E_RNA) where: Base-Base interactions energy: -418.701 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.280 local terms energy: -152.396881 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -524.076179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.076179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.116342 (E_RNA) where: Base-Base interactions energy: -400.927 where: short stacking energy: -140.367 Base-Backbone interact. energy: -0.672 local terms energy: -126.785326 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -506.104860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.104860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.494649 (E_RNA) where: Base-Base interactions energy: -370.274 where: short stacking energy: -139.151 Base-Backbone interact. energy: 0.253 local terms energy: -137.474128 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -479.753098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.753098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.234474 (E_RNA) where: Base-Base interactions energy: -352.387 where: short stacking energy: -132.281 Base-Backbone interact. energy: -0.537 local terms energy: -131.310338 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -455.834550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.834550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.715481 (E_RNA) where: Base-Base interactions energy: -335.985 where: short stacking energy: -124.241 Base-Backbone interact. energy: -0.407 local terms energy: -129.322935 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 9.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -602.650094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.650094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.983412 (E_RNA) where: Base-Base interactions energy: -450.974 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.010 local terms energy: -152.724794 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -601.475769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.475769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.764352 (E_RNA) where: Base-Base interactions energy: -439.604 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.000 local terms energy: -162.160012 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -583.742427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.742427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.969987 (E_RNA) where: Base-Base interactions energy: -421.490 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.004 local terms energy: -162.476486 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.735 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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -603.010920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.010920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.210789 (E_RNA) where: Base-Base interactions energy: -439.405 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.015 local terms energy: -163.791076 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -52.345 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: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -573.066739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.066739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.719762 (E_RNA) where: Base-Base interactions energy: -422.437 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.003 local terms energy: -153.080950 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -590.432695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.432695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.857116 (E_RNA) where: Base-Base interactions energy: -436.592 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.004 local terms energy: -155.097206 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -505.112538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.112538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.554571 (E_RNA) where: Base-Base interactions energy: -374.466 where: short stacking energy: -144.032 Base-Backbone interact. energy: -0.432 local terms energy: -132.655787 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -488.516811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.516811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.252713 (E_RNA) where: Base-Base interactions energy: -373.967 where: short stacking energy: -139.897 Base-Backbone interact. energy: 2.716 local terms energy: -120.524081 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -499.257999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.257999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.622962 (E_RNA) where: Base-Base interactions energy: -382.845 where: short stacking energy: -138.182 Base-Backbone interact. energy: -1.286 local terms energy: -117.492134 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -427.724055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.724055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.523201 (E_RNA) where: Base-Base interactions energy: -319.834 where: short stacking energy: -121.933 Base-Backbone interact. energy: -0.915 local terms energy: -112.774490 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -604.727780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.727780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.901954 (E_RNA) where: Base-Base interactions energy: -440.915 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.000 local terms energy: -164.745674 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -603.224068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.224068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.400695 (E_RNA) where: Base-Base interactions energy: -434.381 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.293 local terms energy: -168.726428 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -585.790918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.790918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.113927 (E_RNA) where: Base-Base interactions energy: -443.098 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.001 local terms energy: -143.015537 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -589.650730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.650730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.158687 (E_RNA) where: Base-Base interactions energy: -434.177 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.001 local terms energy: -155.980947 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -50.382 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: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -568.015609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.015609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.389295 (E_RNA) where: Base-Base interactions energy: -422.758 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.222 local terms energy: -145.577793 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -566.880705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.880705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.287786 (E_RNA) where: Base-Base interactions energy: -417.128 where: short stacking energy: -155.759 Base-Backbone interact. energy: -0.001 local terms energy: -150.158356 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -48.648 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: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -514.317123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.317123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.848709 (E_RNA) where: Base-Base interactions energy: -389.239 where: short stacking energy: -142.987 Base-Backbone interact. energy: -0.478 local terms energy: -126.131604 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -507.131307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.131307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.564104 (E_RNA) where: Base-Base interactions energy: -382.268 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.071 local terms energy: -126.225385 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -35.594 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: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -483.183975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.183975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.064121 (E_RNA) where: Base-Base interactions energy: -355.397 where: short stacking energy: -121.179 Base-Backbone interact. energy: -0.330 local terms energy: -128.337757 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -34.056 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: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -431.039609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.039609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.659877 (E_RNA) where: Base-Base interactions energy: -330.772 where: short stacking energy: -125.967 Base-Backbone interact. energy: 0.919 local terms energy: -109.806673 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -611.156090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.156090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.358643 (E_RNA) where: Base-Base interactions energy: -448.458 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.000 local terms energy: -164.164991 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -600.391811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.391811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.659204 (E_RNA) where: Base-Base interactions energy: -450.067 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.003 local terms energy: -152.271878 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -591.956985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.956985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.185728 (E_RNA) where: Base-Base interactions energy: -442.026 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.010 local terms energy: -150.149221 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -591.431692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.431692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.834270 (E_RNA) where: Base-Base interactions energy: -428.527 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.006 local terms energy: -163.300897 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -581.620972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.620972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.075843 (E_RNA) where: Base-Base interactions energy: -413.085 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.001 local terms energy: -168.989799 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -50.310 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: 64 Temperature: 1.150000 Total energy: -572.776946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.776946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.116044 (E_RNA) where: Base-Base interactions energy: -417.233 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.010 local terms energy: -156.319668 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -507.623316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.623316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.274143 (E_RNA) where: Base-Base interactions energy: -373.098 where: short stacking energy: -142.970 Base-Backbone interact. energy: -0.957 local terms energy: -136.219264 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -501.968399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.968399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.221941 (E_RNA) where: Base-Base interactions energy: -377.175 where: short stacking energy: -132.775 Base-Backbone interact. energy: -0.078 local terms energy: -125.969718 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -438.912521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.912521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.537531 (E_RNA) where: Base-Base interactions energy: -336.065 where: short stacking energy: -125.520 Base-Backbone interact. energy: -0.229 local terms energy: -105.244345 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -469.082948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.082948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.392067 (E_RNA) where: Base-Base interactions energy: -347.496 where: short stacking energy: -130.123 Base-Backbone interact. energy: -0.358 local terms energy: -124.273720 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -607.562580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.562580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.638518 (E_RNA) where: Base-Base interactions energy: -444.057 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.002 local terms energy: -163.579819 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -595.229377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.229377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.340319 (E_RNA) where: Base-Base interactions energy: -442.836 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.006 local terms energy: -152.497760 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -592.714731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.714731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.853065 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.000 local terms energy: -157.681665 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -589.597200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.597200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.764513 (E_RNA) where: Base-Base interactions energy: -438.034 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.001 local terms energy: -151.729832 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -49.002 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: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -579.788939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.788939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.926551 (E_RNA) where: Base-Base interactions energy: -437.325 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.001 local terms energy: -142.600602 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -51.572 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: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -589.186014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.186014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.452376 (E_RNA) where: Base-Base interactions energy: -435.508 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.001 local terms energy: -153.942815 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -51.721 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: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -509.005593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.005593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.183114 (E_RNA) where: Base-Base interactions energy: -379.766 where: short stacking energy: -139.616 Base-Backbone interact. energy: 0.545 local terms energy: -133.962624 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -486.016665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.016665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.341461 (E_RNA) where: Base-Base interactions energy: -362.805 where: short stacking energy: -135.594 Base-Backbone interact. energy: 2.031 local terms energy: -127.567492 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -446.214264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.214264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.270958 (E_RNA) where: Base-Base interactions energy: -339.858 where: short stacking energy: -128.366 Base-Backbone interact. energy: 2.754 local terms energy: -115.166432 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -464.773528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.773528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.693596 (E_RNA) where: Base-Base interactions energy: -351.922 where: short stacking energy: -126.086 Base-Backbone interact. energy: -0.131 local terms energy: -116.640261 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -608.309335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.309335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.714008 (E_RNA) where: Base-Base interactions energy: -444.779 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.123 local terms energy: -163.812737 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -602.258644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.258644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.604572 (E_RNA) where: Base-Base interactions energy: -442.128 where: short stacking energy: -168.978 Base-Backbone interact. energy: -1.062 local terms energy: -159.413699 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.472 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: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -593.833533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.833533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.231380 (E_RNA) where: Base-Base interactions energy: -432.611 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.002 local terms energy: -161.618308 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -592.130666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.130666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.598534 (E_RNA) where: Base-Base interactions energy: -441.427 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.001 local terms energy: -151.170575 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -48.405 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: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -581.516188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.516188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.868910 (E_RNA) where: Base-Base interactions energy: -429.978 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.004 local terms energy: -151.886713 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -573.840393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.840393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.719545 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.001 local terms energy: -146.387334 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -49.001 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: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -518.505941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.505941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.010498 (E_RNA) where: Base-Base interactions energy: -384.054 where: short stacking energy: -138.007 Base-Backbone interact. energy: 1.580 local terms energy: -136.535990 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -38.812 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: 66 Temperature: 1.250000 Total energy: -493.469561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.469561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.958806 (E_RNA) where: Base-Base interactions energy: -375.508 where: short stacking energy: -140.371 Base-Backbone interact. energy: 0.673 local terms energy: -124.124164 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 5.489 (S_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: 66 Temperature: 1.300000 Total energy: -481.261285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.261285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.710952 (E_RNA) where: Base-Base interactions energy: -372.920 where: short stacking energy: -135.830 Base-Backbone interact. energy: 1.988 local terms energy: -111.779505 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -456.701218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.701218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.193491 (E_RNA) where: Base-Base interactions energy: -342.346 where: short stacking energy: -129.745 Base-Backbone interact. energy: -0.807 local terms energy: -117.041292 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -600.867229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.867229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.146713 (E_RNA) where: Base-Base interactions energy: -440.989 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.242 local terms energy: -159.915948 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -49.869 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: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -595.219675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.219675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.957987 (E_RNA) where: Base-Base interactions energy: -428.456 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.003 local terms energy: -167.499269 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -52.123 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: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -592.029361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.029361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.446641 (E_RNA) where: Base-Base interactions energy: -436.286 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.001 local terms energy: -156.827756 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -590.726915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.726915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.351204 (E_RNA) where: Base-Base interactions energy: -424.410 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.002 local terms energy: -166.939313 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -586.124705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.124705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.275042 (E_RNA) where: Base-Base interactions energy: -437.272 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.005 local terms energy: -148.998491 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -571.393324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.393324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.781502 (E_RNA) where: Base-Base interactions energy: -417.821 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.176 local terms energy: -153.784798 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -47.917 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: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -513.239540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.239540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.785925 (E_RNA) where: Base-Base interactions energy: -380.368 where: short stacking energy: -130.925 Base-Backbone interact. energy: 1.176 local terms energy: -137.594270 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -469.442592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.442592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.584138 (E_RNA) where: Base-Base interactions energy: -359.228 where: short stacking energy: -129.770 Base-Backbone interact. energy: 1.138 local terms energy: -116.494721 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -484.145061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.145061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.862181 (E_RNA) where: Base-Base interactions energy: -363.415 where: short stacking energy: -130.443 Base-Backbone interact. energy: -0.086 local terms energy: -122.715210 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -475.881136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.881136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.131307 (E_RNA) where: Base-Base interactions energy: -367.250 where: short stacking energy: -130.023 Base-Backbone interact. energy: 4.046 local terms energy: -119.927787 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -608.258752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.258752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.432908 (E_RNA) where: Base-Base interactions energy: -444.260 where: short stacking energy: -171.100 Base-Backbone interact. energy: 0.193 local terms energy: -164.365448 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -52.401 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: 68 Temperature: 0.950000 Total energy: -598.030747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.030747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.381818 (E_RNA) where: Base-Base interactions energy: -439.871 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.568 local terms energy: -157.941983 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -597.312355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.312355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.984803 (E_RNA) where: Base-Base interactions energy: -431.662 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.575 local terms energy: -165.748362 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -50.482 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: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -590.997833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.997833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.376229 (E_RNA) where: Base-Base interactions energy: -435.083 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.001 local terms energy: -156.292314 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -570.635930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.635930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.767389 (E_RNA) where: Base-Base interactions energy: -420.818 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.000 local terms energy: -149.949371 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -552.357769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.357769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.849186 (E_RNA) where: Base-Base interactions energy: -411.322 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.009 local terms energy: -141.518061 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -521.512009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.512009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.102116 (E_RNA) where: Base-Base interactions energy: -395.467 where: short stacking energy: -142.149 Base-Backbone interact. energy: 0.641 local terms energy: -127.275677 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -35.836 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: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -495.308606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.308606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.846356 (E_RNA) where: Base-Base interactions energy: -367.780 where: short stacking energy: -132.547 Base-Backbone interact. energy: 1.705 local terms energy: -129.771256 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -33.916 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: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -483.203417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.203417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.352436 (E_RNA) where: Base-Base interactions energy: -355.767 where: short stacking energy: -131.960 Base-Backbone interact. energy: -0.551 local terms energy: -129.034295 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -468.579866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.579866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.067530 (E_RNA) where: Base-Base interactions energy: -358.220 where: short stacking energy: -133.222 Base-Backbone interact. energy: 1.279 local terms energy: -117.126693 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -598.384748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.384748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.751239 (E_RNA) where: Base-Base interactions energy: -431.921 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.570 local terms energy: -166.260704 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -50.154 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: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -606.978706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.978706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.418342 (E_RNA) where: Base-Base interactions energy: -438.636 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.041 local terms energy: -168.741297 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -50.568 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: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -594.766271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.766271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.217422 (E_RNA) where: Base-Base interactions energy: -438.201 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.578 local terms energy: -156.438974 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -50.789 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: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -576.490099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.490099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.609338 (E_RNA) where: Base-Base interactions energy: -425.065 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.001 local terms energy: -151.543520 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -585.858527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.858527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.033064 (E_RNA) where: Base-Base interactions energy: -427.220 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.047 local terms energy: -158.765605 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -560.924957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.924957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.372027 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.240 local terms energy: -146.188658 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -48.251 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: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -506.453155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.453155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.703192 (E_RNA) where: Base-Base interactions energy: -389.826 where: short stacking energy: -145.103 Base-Backbone interact. energy: -0.417 local terms energy: -120.460017 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -489.030521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.030521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.473034 (E_RNA) where: Base-Base interactions energy: -369.143 where: short stacking energy: -137.801 Base-Backbone interact. energy: 8.092 local terms energy: -130.422645 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -513.220022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.220022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.738945 (E_RNA) where: Base-Base interactions energy: -381.157 where: short stacking energy: -143.041 Base-Backbone interact. energy: -0.338 local terms energy: -132.243534 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -472.307023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.307023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.934921 (E_RNA) where: Base-Base interactions energy: -356.452 where: short stacking energy: -119.885 Base-Backbone interact. energy: 1.897 local terms energy: -119.380188 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -608.049172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.049172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.264188 (E_RNA) where: Base-Base interactions energy: -437.872 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.003 local terms energy: -170.424500 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -593.438297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.438297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.521404 (E_RNA) where: Base-Base interactions energy: -434.713 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.041 local terms energy: -159.635397 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -576.776363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.776363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.406900 (E_RNA) where: Base-Base interactions energy: -413.583 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.157 local terms energy: -163.666478 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -50.778 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: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -582.165826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.165826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.870238 (E_RNA) where: Base-Base interactions energy: -427.937 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.001 local terms energy: -154.931866 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -50.802 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: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -574.217845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.217845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.241887 (E_RNA) where: Base-Base interactions energy: -417.995 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.736 local terms energy: -155.510946 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.496 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: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -570.058106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.058106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.189700 (E_RNA) where: Base-Base interactions energy: -427.613 where: short stacking energy: -162.152 Base-Backbone interact. energy: 1.457 local terms energy: -144.033883 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -48.657 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: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -515.957464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.957464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.975666 (E_RNA) where: Base-Base interactions energy: -395.857 where: short stacking energy: -145.909 Base-Backbone interact. energy: -0.082 local terms energy: -121.036971 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -494.493283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.493283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.905266 (E_RNA) where: Base-Base interactions energy: -370.545 where: short stacking energy: -137.190 Base-Backbone interact. energy: 0.312 local terms energy: -124.811260 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -500.244575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.244575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.794426 (E_RNA) where: Base-Base interactions energy: -371.869 where: short stacking energy: -138.138 Base-Backbone interact. energy: -0.111 local terms energy: -131.813988 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -478.928782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.928782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.464280 (E_RNA) where: Base-Base interactions energy: -373.041 where: short stacking energy: -128.063 Base-Backbone interact. energy: 0.344 local terms energy: -109.767305 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -606.086050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.086050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.443270 (E_RNA) where: Base-Base interactions energy: -442.790 where: short stacking energy: -175.131 Base-Backbone interact. energy: -0.001 local terms energy: -163.652678 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -50.764 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: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -596.846020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.846020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.386089 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.075 local terms energy: -163.290231 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.865 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: 71 Temperature: 1.000000 Total energy: -596.940361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.940361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.154686 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.000 local terms energy: -161.475016 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -49.115 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: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -581.410017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.410017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.655781 (E_RNA) where: Base-Base interactions energy: -425.506 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.424 local terms energy: -155.725881 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -50.208 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: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -581.887248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.887248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.150661 (E_RNA) where: Base-Base interactions energy: -431.068 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.007 local terms energy: -151.075849 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -574.341964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.341964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.992747 (E_RNA) where: Base-Base interactions energy: -420.659 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.291 local terms energy: -154.042720 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -520.430339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.430339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.093541 (E_RNA) where: Base-Base interactions energy: -389.116 where: short stacking energy: -138.698 Base-Backbone interact. energy: 5.436 local terms energy: -137.413952 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -503.786317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.786317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.878500 (E_RNA) where: Base-Base interactions energy: -378.406 where: short stacking energy: -131.246 Base-Backbone interact. energy: -0.139 local terms energy: -129.333143 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -484.852921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.852921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.891057 (E_RNA) where: Base-Base interactions energy: -359.020 where: short stacking energy: -124.769 Base-Backbone interact. energy: 0.143 local terms energy: -127.014075 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -452.025314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.025314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.906508 (E_RNA) where: Base-Base interactions energy: -341.750 where: short stacking energy: -122.324 Base-Backbone interact. energy: -0.629 local terms energy: -112.526920 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -36.321 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: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -620.040209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.040209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.126445 (E_RNA) where: Base-Base interactions energy: -442.237 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.002 local terms energy: -177.887103 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -604.759469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.759469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.059398 (E_RNA) where: Base-Base interactions energy: -445.021 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.002 local terms energy: -160.037028 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -594.090816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.090816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.222069 (E_RNA) where: Base-Base interactions energy: -444.309 where: short stacking energy: -171.592 Base-Backbone interact. energy: -0.000 local terms energy: -149.912364 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -580.926043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.926043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.282369 (E_RNA) where: Base-Base interactions energy: -434.593 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.001 local terms energy: -148.971348 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -580.997283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.997283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.088206 (E_RNA) where: Base-Base interactions energy: -434.283 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.001 local terms energy: -146.804151 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -49.382 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: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -575.891170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.891170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.789264 (E_RNA) where: Base-Base interactions energy: -425.778 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.327 local terms energy: -150.684047 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -527.105533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.105533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.476816 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -149.477 Base-Backbone interact. energy: 2.780 local terms energy: -121.476666 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -37.050 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: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -502.168257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.168257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.815070 (E_RNA) where: Base-Base interactions energy: -374.140 where: short stacking energy: -137.389 Base-Backbone interact. energy: -0.045 local terms energy: -130.629677 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -485.271759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.271759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.654964 (E_RNA) where: Base-Base interactions energy: -365.164 where: short stacking energy: -134.007 Base-Backbone interact. energy: -0.075 local terms energy: -122.415488 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -448.140763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.140763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.233919 (E_RNA) where: Base-Base interactions energy: -337.460 where: short stacking energy: -126.238 Base-Backbone interact. energy: 1.066 local terms energy: -117.650540 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -611.132838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.132838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.223410 (E_RNA) where: Base-Base interactions energy: -441.918 where: short stacking energy: -167.123 Base-Backbone interact. energy: -0.002 local terms energy: -169.304145 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -49.328 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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -591.776139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.776139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.912411 (E_RNA) where: Base-Base interactions energy: -436.117 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.470 local terms energy: -155.324685 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -594.940342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.940342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.137738 (E_RNA) where: Base-Base interactions energy: -430.241 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.156 local terms energy: -164.873124 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -582.137066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.137066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.554699 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.001 local terms energy: -155.734456 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -583.037527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.037527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.186444 (E_RNA) where: Base-Base interactions energy: -424.627 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.001 local terms energy: -159.457472 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -574.848588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.848588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.218335 (E_RNA) where: Base-Base interactions energy: -422.610 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.001 local terms energy: -153.202349 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -537.092156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.092156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.496884 (E_RNA) where: Base-Base interactions energy: -407.235 where: short stacking energy: -146.946 Base-Backbone interact. energy: 0.089 local terms energy: -130.351210 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -39.138 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: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -502.561132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.561132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.657943 (E_RNA) where: Base-Base interactions energy: -383.338 where: short stacking energy: -143.723 Base-Backbone interact. energy: 0.208 local terms energy: -122.527307 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -495.353601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.353601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.032465 (E_RNA) where: Base-Base interactions energy: -373.224 where: short stacking energy: -142.773 Base-Backbone interact. energy: -0.300 local terms energy: -125.509223 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -467.211365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.211365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.905708 (E_RNA) where: Base-Base interactions energy: -340.175 where: short stacking energy: -126.041 Base-Backbone interact. energy: -0.176 local terms energy: -131.960003 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -605.739976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.739976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.812446 (E_RNA) where: Base-Base interactions energy: -446.268 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.000 local terms energy: -159.544351 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -604.056697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.056697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.203026 (E_RNA) where: Base-Base interactions energy: -444.688 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.151 local terms energy: -159.363969 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -597.414728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.414728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.688863 (E_RNA) where: Base-Base interactions energy: -431.343 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.296 local terms energy: -166.049819 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -571.115760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.115760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.634374 (E_RNA) where: Base-Base interactions energy: -414.121 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.002 local terms energy: -157.511442 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -48.752 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: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -580.576911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.576911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.988603 (E_RNA) where: Base-Base interactions energy: -425.895 where: short stacking energy: -170.208 Base-Backbone interact. energy: 0.251 local terms energy: -155.344984 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -49.321 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: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -576.285803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.285803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.808953 (E_RNA) where: Base-Base interactions energy: -430.205 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.123 local terms energy: -146.481571 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -49.318 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: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -517.308421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.308421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.901834 (E_RNA) where: Base-Base interactions energy: -381.826 where: short stacking energy: -146.017 Base-Backbone interact. energy: 0.114 local terms energy: -137.190200 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -507.601145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.601145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.897372 (E_RNA) where: Base-Base interactions energy: -376.155 where: short stacking energy: -140.216 Base-Backbone interact. energy: 0.856 local terms energy: -134.598230 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -493.658319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.658319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.624791 (E_RNA) where: Base-Base interactions energy: -381.024 where: short stacking energy: -138.629 Base-Backbone interact. energy: 0.770 local terms energy: -122.845377 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -460.699666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.699666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.659834 (E_RNA) where: Base-Base interactions energy: -339.269 where: short stacking energy: -128.618 Base-Backbone interact. energy: 0.083 local terms energy: -125.473071 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -36.649 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: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -609.044302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.044302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.182966 (E_RNA) where: Base-Base interactions energy: -444.491 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.042 local terms energy: -164.649520 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -50.013 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: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -589.503432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.503432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.954725 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.005 local terms energy: -158.106518 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -592.149464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.149464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.354536 (E_RNA) where: Base-Base interactions energy: -435.462 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.002 local terms energy: -156.891194 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -49.538 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: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -585.878000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.878000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.175820 (E_RNA) where: Base-Base interactions energy: -434.059 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.290 local terms energy: -151.827224 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -50.564 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: 75 Temperature: 1.100000 Total energy: -570.598829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.598829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.966534 (E_RNA) where: Base-Base interactions energy: -413.397 where: short stacking energy: -155.507 Base-Backbone interact. energy: -0.042 local terms energy: -157.527249 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.954 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: 75 Temperature: 1.150000 Total energy: -529.641975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.641975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.808258 (E_RNA) where: Base-Base interactions energy: -393.955 where: short stacking energy: -141.249 Base-Backbone interact. energy: -0.264 local terms energy: -136.589084 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -41.104 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: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -566.502642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.502642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.726501 (E_RNA) where: Base-Base interactions energy: -416.612 where: short stacking energy: -149.202 Base-Backbone interact. energy: -0.131 local terms energy: -149.983809 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -523.230123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.230123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.028405 (E_RNA) where: Base-Base interactions energy: -386.460 where: short stacking energy: -135.708 Base-Backbone interact. energy: 0.817 local terms energy: -140.385205 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -509.166404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.166404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.303869 (E_RNA) where: Base-Base interactions energy: -378.456 where: short stacking energy: -140.656 Base-Backbone interact. energy: 0.716 local terms energy: -138.494138 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -471.848803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.848803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.761218 (E_RNA) where: Base-Base interactions energy: -354.878 where: short stacking energy: -129.136 Base-Backbone interact. energy: 0.682 local terms energy: -119.565446 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -602.926169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.926169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.209576 (E_RNA) where: Base-Base interactions energy: -438.772 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.002 local terms energy: -164.435249 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -595.782508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.782508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.979878 (E_RNA) where: Base-Base interactions energy: -435.694 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.043 local terms energy: -160.368562 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -590.886547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.886547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.203609 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.049 local terms energy: -161.432640 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -582.652278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.652278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.961941 (E_RNA) where: Base-Base interactions energy: -433.940 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.042 local terms energy: -148.979321 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -48.760 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: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -577.800022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.800022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.047374 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.002 local terms energy: -155.687585 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -549.585316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.585316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.123494 (E_RNA) where: Base-Base interactions energy: -409.732 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.300 local terms energy: -142.091209 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -512.392788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.392788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.595451 (E_RNA) where: Base-Base interactions energy: -385.741 where: short stacking energy: -141.993 Base-Backbone interact. energy: 4.028 local terms energy: -132.882517 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -558.290519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.290519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.884672 (E_RNA) where: Base-Base interactions energy: -413.024 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.222 local terms energy: -145.638460 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -48.238 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: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -498.318332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.318332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.041618 (E_RNA) where: Base-Base interactions energy: -384.000 where: short stacking energy: -142.379 Base-Backbone interact. energy: -0.561 local terms energy: -114.480196 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -485.681247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.681247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.634458 (E_RNA) where: Base-Base interactions energy: -359.251 where: short stacking energy: -136.788 Base-Backbone interact. energy: 2.815 local terms energy: -132.198999 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -610.975070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.975070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.219643 (E_RNA) where: Base-Base interactions energy: -440.318 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.005 local terms energy: -170.897040 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -51.558 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -613.457218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.457218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.603564 (E_RNA) where: Base-Base interactions energy: -446.626 where: short stacking energy: -173.252 Base-Backbone interact. energy: -0.041 local terms energy: -166.936096 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -584.060527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.060527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.523421 (E_RNA) where: Base-Base interactions energy: -428.544 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.122 local terms energy: -155.856810 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -578.618545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.618545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.734718 (E_RNA) where: Base-Base interactions energy: -433.505 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.000 local terms energy: -145.229456 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -576.038110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.038110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.195394 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.021 local terms energy: -149.500213 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -48.904 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: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -536.506034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.506034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.174922 (E_RNA) where: Base-Base interactions energy: -388.617 where: short stacking energy: -141.008 Base-Backbone interact. energy: -1.314 local terms energy: -150.244379 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -494.747034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.747034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.384802 (E_RNA) where: Base-Base interactions energy: -378.309 where: short stacking energy: -132.494 Base-Backbone interact. energy: -0.171 local terms energy: -117.904493 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -562.674105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.674105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.005252 (E_RNA) where: Base-Base interactions energy: -422.521 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.006 local terms energy: -140.477856 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -471.913894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.913894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.103188 (E_RNA) where: Base-Base interactions energy: -357.678 where: short stacking energy: -132.645 Base-Backbone interact. energy: -0.907 local terms energy: -115.518292 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -31.658 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: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -474.355352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.355352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.619319 (E_RNA) where: Base-Base interactions energy: -348.319 where: short stacking energy: -120.162 Base-Backbone interact. energy: 0.413 local terms energy: -128.713437 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -613.805793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.805793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.860799 (E_RNA) where: Base-Base interactions energy: -445.613 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.239 local terms energy: -168.008529 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -605.294914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.294914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.573678 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.003 local terms energy: -172.870622 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -52.009 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: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -585.889740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.889740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.401612 (E_RNA) where: Base-Base interactions energy: -435.005 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.001 local terms energy: -151.395411 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -578.604665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.604665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.290347 (E_RNA) where: Base-Base interactions energy: -421.033 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.041 local terms energy: -159.475070 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -582.079235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.079235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.404718 (E_RNA) where: Base-Base interactions energy: -428.190 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.004 local terms energy: -154.211075 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -539.254193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.254193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.158764 (E_RNA) where: Base-Base interactions energy: -399.445 where: short stacking energy: -148.484 Base-Backbone interact. energy: -0.382 local terms energy: -140.331312 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -553.518341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.518341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.823995 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.044 local terms energy: -155.589907 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -49.357 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: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -495.655279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.655279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.022568 (E_RNA) where: Base-Base interactions energy: -379.534 where: short stacking energy: -133.136 Base-Backbone interact. energy: 0.536 local terms energy: -117.024271 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -482.756350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.756350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.603930 (E_RNA) where: Base-Base interactions energy: -357.525 where: short stacking energy: -127.961 Base-Backbone interact. energy: 0.727 local terms energy: -128.300627 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -474.904709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.904709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.113088 (E_RNA) where: Base-Base interactions energy: -356.202 where: short stacking energy: -133.722 Base-Backbone interact. energy: 1.437 local terms energy: -122.348729 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -602.541261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.541261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.761597 (E_RNA) where: Base-Base interactions energy: -437.364 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.001 local terms energy: -165.396174 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -49.714 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: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -589.785597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.785597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.937165 (E_RNA) where: Base-Base interactions energy: -430.690 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.001 local terms energy: -159.379451 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -591.632261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.632261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.832834 (E_RNA) where: Base-Base interactions energy: -428.262 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.014 local terms energy: -163.557137 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -588.316388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.316388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.891370 (E_RNA) where: Base-Base interactions energy: -430.843 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.000 local terms energy: -158.048432 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -572.864134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.864134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.234058 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.001 local terms energy: -153.241806 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -578.796658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.796658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.995360 (E_RNA) where: Base-Base interactions energy: -434.135 where: short stacking energy: -160.358 Base-Backbone interact. energy: 0.880 local terms energy: -145.740267 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -524.645520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.645520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.472621 (E_RNA) where: Base-Base interactions energy: -392.300 where: short stacking energy: -140.769 Base-Backbone interact. energy: -0.300 local terms energy: -132.873342 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -502.022524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.022524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.782515 (E_RNA) where: Base-Base interactions energy: -365.589 where: short stacking energy: -132.080 Base-Backbone interact. energy: -0.947 local terms energy: -136.246119 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -37.015 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: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -505.686782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.686782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.089454 (E_RNA) where: Base-Base interactions energy: -383.579 where: short stacking energy: -137.328 Base-Backbone interact. energy: 0.732 local terms energy: -123.242551 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -37.520 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: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -480.766567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.766567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.564419 (E_RNA) where: Base-Base interactions energy: -355.062 where: short stacking energy: -129.980 Base-Backbone interact. energy: 0.082 local terms energy: -130.584131 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -616.313029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.313029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.692479 (E_RNA) where: Base-Base interactions energy: -450.087 where: short stacking energy: -175.714 Base-Backbone interact. energy: -0.000 local terms energy: -166.605261 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -50.280 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: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -592.877372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.877372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.989057 (E_RNA) where: Base-Base interactions energy: -439.217 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.002 local terms energy: -153.770078 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -591.686639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.686639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.124959 (E_RNA) where: Base-Base interactions energy: -430.075 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.002 local terms energy: -162.048008 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -595.694630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.694630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.812770 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.001 local terms energy: -157.741977 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -576.824315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.824315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.470891 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.000 local terms energy: -157.080426 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -566.141864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.141864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.888437 (E_RNA) where: Base-Base interactions energy: -401.879 where: short stacking energy: -146.535 Base-Backbone interact. energy: -0.007 local terms energy: -165.002697 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -518.444151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.444151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.739370 (E_RNA) where: Base-Base interactions energy: -385.694 where: short stacking energy: -139.305 Base-Backbone interact. energy: 0.735 local terms energy: -134.780120 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -519.106245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.106245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.003673 (E_RNA) where: Base-Base interactions energy: -399.135 where: short stacking energy: -144.327 Base-Backbone interact. energy: -0.581 local terms energy: -120.287912 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -36.884 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: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -522.766284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.766284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.141982 (E_RNA) where: Base-Base interactions energy: -396.057 where: short stacking energy: -143.036 Base-Backbone interact. energy: -0.885 local terms energy: -126.200243 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -475.209118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.209118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.317275 (E_RNA) where: Base-Base interactions energy: -360.923 where: short stacking energy: -140.369 Base-Backbone interact. energy: 0.462 local terms energy: -120.856127 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -608.334484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.334484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.646247 (E_RNA) where: Base-Base interactions energy: -436.045 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.042 local terms energy: -172.559312 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -591.574496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.574496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.813883 (E_RNA) where: Base-Base interactions energy: -440.115 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.592 local terms energy: -151.106872 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -594.109479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.109479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.697286 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.002 local terms energy: -159.368486 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -49.907 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: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -583.102014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.102014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.528101 (E_RNA) where: Base-Base interactions energy: -431.696 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.616 local terms energy: -151.215861 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -595.240234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.240234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.766742 (E_RNA) where: Base-Base interactions energy: -434.523 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.000 local terms energy: -161.555940 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -564.676865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.676865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.004405 (E_RNA) where: Base-Base interactions energy: -410.724 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.606 local terms energy: -153.674751 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -518.451891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.451891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.062364 (E_RNA) where: Base-Base interactions energy: -397.392 where: short stacking energy: -138.860 Base-Backbone interact. energy: -0.247 local terms energy: -122.423082 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -509.270925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.270925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.566401 (E_RNA) where: Base-Base interactions energy: -367.627 where: short stacking energy: -130.301 Base-Backbone interact. energy: -0.349 local terms energy: -143.589569 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -499.930809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.930809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.838533 (E_RNA) where: Base-Base interactions energy: -369.606 where: short stacking energy: -140.342 Base-Backbone interact. energy: -0.350 local terms energy: -133.882602 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 3.908 (S_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: 81 Temperature: 1.350000 Total energy: -502.017965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.017965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.028979 (E_RNA) where: Base-Base interactions energy: -370.609 where: short stacking energy: -130.816 Base-Backbone interact. energy: -0.233 local terms energy: -132.187683 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -610.674660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.674660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.810782 (E_RNA) where: Base-Base interactions energy: -443.360 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.001 local terms energy: -167.449815 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -603.752799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.752799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.018497 (E_RNA) where: Base-Base interactions energy: -440.913 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.000 local terms energy: -163.832261 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -586.714042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.714042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.197478 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.001 local terms energy: -161.386653 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -49.953 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: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -597.452199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.452199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.608868 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.001 local terms energy: -155.535015 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -51.084 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: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -567.252158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.252158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.648187 (E_RNA) where: Base-Base interactions energy: -430.022 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.003 local terms energy: -137.623157 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -47.946 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: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -561.031045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.031045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.231207 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.124 local terms energy: -141.229573 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -531.605899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.605899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.656571 (E_RNA) where: Base-Base interactions energy: -394.769 where: short stacking energy: -145.878 Base-Backbone interact. energy: 0.082 local terms energy: -137.970013 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -500.338337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.338337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.102372 (E_RNA) where: Base-Base interactions energy: -380.859 where: short stacking energy: -138.753 Base-Backbone interact. energy: -0.841 local terms energy: -123.402703 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -491.779024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.779024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.760986 (E_RNA) where: Base-Base interactions energy: -378.558 where: short stacking energy: -131.991 Base-Backbone interact. energy: 1.496 local terms energy: -121.698976 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -486.826246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.826246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.749840 (E_RNA) where: Base-Base interactions energy: -371.750 where: short stacking energy: -140.093 Base-Backbone interact. energy: 0.495 local terms energy: -116.495200 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -39.382 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: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -603.475882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.475882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.665418 (E_RNA) where: Base-Base interactions energy: -437.511 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.018 local terms energy: -166.136107 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -601.739839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.739839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.213283 (E_RNA) where: Base-Base interactions energy: -433.898 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.607 local terms energy: -167.708341 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -588.991334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.991334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.099626 (E_RNA) where: Base-Base interactions energy: -436.846 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.003 local terms energy: -152.251025 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -47.208 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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -585.860600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.860600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.452857 (E_RNA) where: Base-Base interactions energy: -420.539 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.001 local terms energy: -165.912810 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -50.691 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: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -577.814755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.814755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.074987 (E_RNA) where: Base-Base interactions energy: -430.550 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.001 local terms energy: -147.524156 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -49.852 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: 83 Temperature: 1.150000 Total energy: -567.873855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.873855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.155397 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.001 local terms energy: -145.372770 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -519.850958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.850958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.931916 (E_RNA) where: Base-Base interactions energy: -387.910 where: short stacking energy: -140.691 Base-Backbone interact. energy: -0.296 local terms energy: -132.726502 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -518.168191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.168191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.592009 (E_RNA) where: Base-Base interactions energy: -393.112 where: short stacking energy: -144.881 Base-Backbone interact. energy: -0.096 local terms energy: -127.383869 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 2.424 (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: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -481.367310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.367310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.064452 (E_RNA) where: Base-Base interactions energy: -352.865 where: short stacking energy: -122.777 Base-Backbone interact. energy: -0.798 local terms energy: -132.401293 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -469.421900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.421900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.840605 (E_RNA) where: Base-Base interactions energy: -343.079 where: short stacking energy: -126.321 Base-Backbone interact. energy: -1.160 local terms energy: -129.602371 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -609.570605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.570605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.781811 (E_RNA) where: Base-Base interactions energy: -442.479 where: short stacking energy: -169.587 Base-Backbone interact. energy: -0.042 local terms energy: -167.261211 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -605.650936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.650936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.886193 (E_RNA) where: Base-Base interactions energy: -444.898 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.003 local terms energy: -160.984837 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -51.587 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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -591.452196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.452196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.573611 (E_RNA) where: Base-Base interactions energy: -432.902 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.002 local terms energy: -158.669602 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -590.831215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.831215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.140491 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.280 local terms energy: -155.946443 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -49.295 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: 84 Temperature: 1.100000 Total energy: -567.880403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.880403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.513628 (E_RNA) where: Base-Base interactions energy: -410.461 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.001 local terms energy: -158.385495 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -563.780807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.780807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.206640 (E_RNA) where: Base-Base interactions energy: -407.790 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.591 local terms energy: -156.626907 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.590 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: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -512.765448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.765448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.726789 (E_RNA) where: Base-Base interactions energy: -385.310 where: short stacking energy: -144.849 Base-Backbone interact. energy: 0.068 local terms energy: -129.485134 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -524.485003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.485003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.493262 (E_RNA) where: Base-Base interactions energy: -396.473 where: short stacking energy: -149.289 Base-Backbone interact. energy: -1.571 local terms energy: -127.449247 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -482.582132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.582132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.733189 (E_RNA) where: Base-Base interactions energy: -366.218 where: short stacking energy: -132.474 Base-Backbone interact. energy: -0.364 local terms energy: -118.150812 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 2.151 (S_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: 84 Temperature: 1.350000 Total energy: -483.705871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.705871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.438043 (E_RNA) where: Base-Base interactions energy: -356.412 where: short stacking energy: -129.308 Base-Backbone interact. energy: -0.158 local terms energy: -129.867647 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -611.047118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.047118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.240741 (E_RNA) where: Base-Base interactions energy: -444.467 where: short stacking energy: -166.983 Base-Backbone interact. energy: -0.001 local terms energy: -166.856817 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -52.563 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -597.710965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.710965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.834588 (E_RNA) where: Base-Base interactions energy: -429.043 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.000 local terms energy: -168.791017 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -588.738929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.738929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.850779 (E_RNA) where: Base-Base interactions energy: -431.301 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.579 local terms energy: -156.971489 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -49.203 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: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -582.859290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.859290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.051320 (E_RNA) where: Base-Base interactions energy: -434.217 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.001 local terms energy: -148.833220 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -577.849010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.849010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.115293 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.123 local terms energy: -148.798942 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -566.735581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.735581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.948190 (E_RNA) where: Base-Base interactions energy: -420.181 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.049 local terms energy: -146.870098 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -498.508204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.508204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.818140 (E_RNA) where: Base-Base interactions energy: -363.970 where: short stacking energy: -132.444 Base-Backbone interact. energy: 0.468 local terms energy: -136.315969 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -528.854559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.854559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.441271 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -143.935 Base-Backbone interact. energy: -0.003 local terms energy: -130.768239 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -491.141401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.141401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.677617 (E_RNA) where: Base-Base interactions energy: -358.727 where: short stacking energy: -133.506 Base-Backbone interact. energy: -0.370 local terms energy: -133.581012 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -495.058779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.058779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.457832 (E_RNA) where: Base-Base interactions energy: -371.881 where: short stacking energy: -130.248 Base-Backbone interact. energy: -0.174 local terms energy: -124.402509 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -612.401736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.401736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.717521 (E_RNA) where: Base-Base interactions energy: -441.824 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.002 local terms energy: -170.891308 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -601.776563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.776563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.934842 (E_RNA) where: Base-Base interactions energy: -442.764 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.002 local terms energy: -159.168760 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -50.022 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: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -586.138921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.138921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.686111 (E_RNA) where: Base-Base interactions energy: -423.527 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.165 local terms energy: -162.994189 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -49.755 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: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -573.948351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.948351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.536904 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.001 local terms energy: -148.401515 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -583.993819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.993819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.417497 (E_RNA) where: Base-Base interactions energy: -431.257 where: short stacking energy: -160.091 Base-Backbone interact. energy: -0.575 local terms energy: -152.829072 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.424 (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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -574.493571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.493571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.812518 (E_RNA) where: Base-Base interactions energy: -414.784 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.000 local terms energy: -160.027621 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -519.459881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.459881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.579888 (E_RNA) where: Base-Base interactions energy: -392.168 where: short stacking energy: -145.055 Base-Backbone interact. energy: 2.738 local terms energy: -131.149658 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -39.435 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: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -495.557138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.557138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.732441 (E_RNA) where: Base-Base interactions energy: -370.710 where: short stacking energy: -130.846 Base-Backbone interact. energy: -0.169 local terms energy: -128.854063 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -501.463324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.463324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.644159 (E_RNA) where: Base-Base interactions energy: -379.897 where: short stacking energy: -140.584 Base-Backbone interact. energy: -0.338 local terms energy: -122.409026 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -37.403 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: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -478.383469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.383469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.632280 (E_RNA) where: Base-Base interactions energy: -359.918 where: short stacking energy: -137.887 Base-Backbone interact. energy: 0.934 local terms energy: -123.648066 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -608.669913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.669913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.925598 (E_RNA) where: Base-Base interactions energy: -445.373 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.162 local terms energy: -163.390485 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -591.637356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.637356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.955818 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.000 local terms energy: -163.015983 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -599.560359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.560359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.970057 (E_RNA) where: Base-Base interactions energy: -434.590 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.044 local terms energy: -165.335456 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -579.259226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.259226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.797864 (E_RNA) where: Base-Base interactions energy: -428.391 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.165 local terms energy: -151.241854 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -47.427 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: 87 Temperature: 1.100000 Total energy: -583.304115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.304115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.619011 (E_RNA) where: Base-Base interactions energy: -439.206 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.001 local terms energy: -146.975560 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.315 (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: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -577.764237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.764237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.905564 (E_RNA) where: Base-Base interactions energy: -416.436 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.470 local terms energy: -160.998960 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.379 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: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -538.320165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.320165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.184721 (E_RNA) where: Base-Base interactions energy: -403.558 where: short stacking energy: -147.605 Base-Backbone interact. energy: 4.464 local terms energy: -140.090542 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -504.489440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.489440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.552840 (E_RNA) where: Base-Base interactions energy: -380.776 where: short stacking energy: -141.180 Base-Backbone interact. energy: 0.363 local terms energy: -127.139185 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -37.986 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: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -477.990432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.990432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.715887 (E_RNA) where: Base-Base interactions energy: -363.227 where: short stacking energy: -130.535 Base-Backbone interact. energy: 0.136 local terms energy: -117.625746 where: bonds (distance) C4'-P energy: -10.072 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -37.121 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: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -504.367719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.367719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.263714 (E_RNA) where: Base-Base interactions energy: -368.400 where: short stacking energy: -140.349 Base-Backbone interact. energy: -0.587 local terms energy: -137.276626 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -595.548840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.548840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.725785 (E_RNA) where: Base-Base interactions energy: -445.638 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.000 local terms energy: -150.087704 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -605.165070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.165070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.641988 (E_RNA) where: Base-Base interactions energy: -437.276 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.001 local terms energy: -168.365068 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -52.444 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: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -595.174232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.174232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.295208 (E_RNA) where: Base-Base interactions energy: -436.042 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.002 local terms energy: -159.251355 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -575.909347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.909347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.535860 (E_RNA) where: Base-Base interactions energy: -427.153 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.002 local terms energy: -149.381783 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -591.762600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.762600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.505260 (E_RNA) where: Base-Base interactions energy: -435.386 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.001 local terms energy: -157.119052 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -50.132 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: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -575.305896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.305896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.438972 (E_RNA) where: Base-Base interactions energy: -426.789 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.001 local terms energy: -149.226242 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -525.923255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.923255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.648431 (E_RNA) where: Base-Base interactions energy: -391.227 where: short stacking energy: -146.312 Base-Backbone interact. energy: 0.437 local terms energy: -135.858432 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -495.304248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.304248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.291137 (E_RNA) where: Base-Base interactions energy: -373.352 where: short stacking energy: -139.732 Base-Backbone interact. energy: 4.297 local terms energy: -128.235625 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -493.966525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.966525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.041781 (E_RNA) where: Base-Base interactions energy: -383.032 where: short stacking energy: -131.081 Base-Backbone interact. energy: 0.991 local terms energy: -116.000021 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -483.860012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.860012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.246711 (E_RNA) where: Base-Base interactions energy: -351.728 where: short stacking energy: -124.361 Base-Backbone interact. energy: 0.123 local terms energy: -135.641304 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -601.358438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.358438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.482211 (E_RNA) where: Base-Base interactions energy: -447.860 where: short stacking energy: -171.394 Base-Backbone interact. energy: -0.000 local terms energy: -153.621952 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -48.988 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: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -602.795605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.795605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.143243 (E_RNA) where: Base-Base interactions energy: -428.460 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.001 local terms energy: -174.682811 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -48.484 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: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -595.620239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.620239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.918558 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.156 local terms energy: -161.222587 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -587.712934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.712934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.870921 (E_RNA) where: Base-Base interactions energy: -433.885 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.000 local terms energy: -153.985290 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -48.676 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: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -571.091489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.091489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.369391 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.002 local terms energy: -144.109223 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -570.588386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.588386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.124651 (E_RNA) where: Base-Base interactions energy: -420.337 where: short stacking energy: -161.542 Base-Backbone interact. energy: -0.001 local terms energy: -150.786897 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -48.218 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: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -523.158779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.158779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.143581 (E_RNA) where: Base-Base interactions energy: -389.057 where: short stacking energy: -133.459 Base-Backbone interact. energy: -0.346 local terms energy: -134.740342 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -37.320 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: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -504.581158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.581158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.361529 (E_RNA) where: Base-Base interactions energy: -375.816 where: short stacking energy: -137.336 Base-Backbone interact. energy: -0.030 local terms energy: -130.515605 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -510.637650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.637650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.176088 (E_RNA) where: Base-Base interactions energy: -380.965 where: short stacking energy: -133.910 Base-Backbone interact. energy: 2.059 local terms energy: -133.270680 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -472.853625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.853625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.536911 (E_RNA) where: Base-Base interactions energy: -356.504 where: short stacking energy: -132.661 Base-Backbone interact. energy: -0.565 local terms energy: -118.467690 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -604.088453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.088453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.172662 (E_RNA) where: Base-Base interactions energy: -438.858 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.001 local terms energy: -165.313810 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -595.982563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.982563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.361161 (E_RNA) where: Base-Base interactions energy: -442.537 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.214 local terms energy: -153.610579 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -48.855 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: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -591.296119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.296119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.443289 (E_RNA) where: Base-Base interactions energy: -430.662 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.301 local terms energy: -160.480908 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -579.016497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.016497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.222409 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.015 local terms energy: -155.369452 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -579.093620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.093620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.960154 (E_RNA) where: Base-Base interactions energy: -423.840 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.007 local terms energy: -156.113838 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -558.868988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.868988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.136706 (E_RNA) where: Base-Base interactions energy: -410.935 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.002 local terms energy: -148.199722 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -47.437 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: 90 Temperature: 1.200000 Total energy: -527.409704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.409704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.573662 (E_RNA) where: Base-Base interactions energy: -394.393 where: short stacking energy: -142.814 Base-Backbone interact. energy: 1.149 local terms energy: -135.329348 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -527.165736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.165736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.826997 (E_RNA) where: Base-Base interactions energy: -387.348 where: short stacking energy: -146.520 Base-Backbone interact. energy: 3.121 local terms energy: -144.599656 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -507.363577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.363577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.538421 (E_RNA) where: Base-Base interactions energy: -380.723 where: short stacking energy: -133.568 Base-Backbone interact. energy: 1.218 local terms energy: -130.034174 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 2.175 (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: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -485.536778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.536778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.137345 (E_RNA) where: Base-Base interactions energy: -365.287 where: short stacking energy: -134.847 Base-Backbone interact. energy: 3.199 local terms energy: -124.049337 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -36.158 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: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -606.074277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.074277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.350681 (E_RNA) where: Base-Base interactions energy: -444.023 where: short stacking energy: -172.715 Base-Backbone interact. energy: -0.000 local terms energy: -162.327448 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -50.344 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: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -598.068989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.068989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.101104 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.005 local terms energy: -163.687125 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -584.569997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.569997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.673132 (E_RNA) where: Base-Base interactions energy: -433.712 where: short stacking energy: -166.568 Base-Backbone interact. energy: 0.624 local terms energy: -151.585864 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -588.457864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.457864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.797038 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.001 local terms energy: -157.131515 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -49.273 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: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -565.740057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.740057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.380704 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.084 local terms energy: -144.142163 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -558.900587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.900587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.136383 (E_RNA) where: Base-Base interactions energy: -415.601 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.123 local terms energy: -144.412580 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -517.614976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.614976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.063492 (E_RNA) where: Base-Base interactions energy: -386.994 where: short stacking energy: -140.943 Base-Backbone interact. energy: 0.602 local terms energy: -134.671164 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -506.090032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.090032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.666929 (E_RNA) where: Base-Base interactions energy: -359.660 where: short stacking energy: -133.697 Base-Backbone interact. energy: 0.007 local terms energy: -150.013768 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -508.968912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.968912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.771465 (E_RNA) where: Base-Base interactions energy: -394.513 where: short stacking energy: -139.202 Base-Backbone interact. energy: 2.523 local terms energy: -117.781171 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -477.409350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.409350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.206556 (E_RNA) where: Base-Base interactions energy: -356.955 where: short stacking energy: -135.227 Base-Backbone interact. energy: 0.295 local terms energy: -125.547216 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 4.797 (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: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -608.950801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.950801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.079983 (E_RNA) where: Base-Base interactions energy: -444.271 where: short stacking energy: -173.772 Base-Backbone interact. energy: -0.010 local terms energy: -164.798850 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -52.294 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: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -598.505409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.505409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.679078 (E_RNA) where: Base-Base interactions energy: -426.885 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.617 local terms energy: -171.177720 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -593.244878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.244878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.327807 (E_RNA) where: Base-Base interactions energy: -431.590 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.280 local terms energy: -161.458116 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -48.608 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: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -594.292631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.292631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.535933 (E_RNA) where: Base-Base interactions energy: -435.158 where: short stacking energy: -173.909 Base-Backbone interact. energy: -0.002 local terms energy: -159.375722 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -576.005778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.005778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.282750 (E_RNA) where: Base-Base interactions energy: -424.973 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.001 local terms energy: -151.309166 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -552.248256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.248256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.744002 (E_RNA) where: Base-Base interactions energy: -401.509 where: short stacking energy: -150.913 Base-Backbone interact. energy: -0.412 local terms energy: -150.822680 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -535.252649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.252649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.594865 (E_RNA) where: Base-Base interactions energy: -409.652 where: short stacking energy: -147.650 Base-Backbone interact. energy: 0.016 local terms energy: -125.958316 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -38.262 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: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -493.920690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.920690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.128100 (E_RNA) where: Base-Base interactions energy: -366.957 where: short stacking energy: -139.054 Base-Backbone interact. energy: 0.678 local terms energy: -130.849844 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -498.147106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.147106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.392154 (E_RNA) where: Base-Base interactions energy: -367.582 where: short stacking energy: -131.341 Base-Backbone interact. energy: -0.159 local terms energy: -133.651110 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -39.566 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: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -486.642366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.642366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.020982 (E_RNA) where: Base-Base interactions energy: -361.164 where: short stacking energy: -131.165 Base-Backbone interact. energy: 1.925 local terms energy: -128.782532 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -605.239182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.239182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.384186 (E_RNA) where: Base-Base interactions energy: -441.783 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.041 local terms energy: -163.762567 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -603.545275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.545275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.925745 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.001 local terms energy: -168.568305 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -50.075 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: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -589.549625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.549625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.750272 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.002 local terms energy: -157.671972 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -583.083634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.083634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.438677 (E_RNA) where: Base-Base interactions energy: -431.359 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.057 local terms energy: -152.022698 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -578.459219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.459219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.021298 (E_RNA) where: Base-Base interactions energy: -425.675 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.056 local terms energy: -153.290508 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -535.095844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.095844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.505156 (E_RNA) where: Base-Base interactions energy: -397.655 where: short stacking energy: -148.415 Base-Backbone interact. energy: -0.335 local terms energy: -137.514731 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -562.057917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.057917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.222302 (E_RNA) where: Base-Base interactions energy: -418.040 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.002 local terms energy: -144.181112 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -49.072 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: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -523.911694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.911694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.384097 (E_RNA) where: Base-Base interactions energy: -389.158 where: short stacking energy: -140.034 Base-Backbone interact. energy: -0.182 local terms energy: -136.043971 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -491.817141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.817141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.997463 (E_RNA) where: Base-Base interactions energy: -375.756 where: short stacking energy: -137.271 Base-Backbone interact. energy: 6.416 local terms energy: -124.659237 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 2.180 (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: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -474.075022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.075022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.821574 (E_RNA) where: Base-Base interactions energy: -348.762 where: short stacking energy: -123.480 Base-Backbone interact. energy: 3.211 local terms energy: -130.270223 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -610.161403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.161403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.506167 (E_RNA) where: Base-Base interactions energy: -438.721 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.004 local terms energy: -171.781557 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -602.618391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.618391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.727734 (E_RNA) where: Base-Base interactions energy: -438.769 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.576 local terms energy: -163.382998 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -50.736 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: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -589.135391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.135391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.177023 (E_RNA) where: Base-Base interactions energy: -438.648 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.004 local terms energy: -150.803510 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -586.092585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.092585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.213010 (E_RNA) where: Base-Base interactions energy: -427.139 where: short stacking energy: -159.465 Base-Backbone interact. energy: -0.047 local terms energy: -159.027283 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.065 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: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -589.680962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.680962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.106326 (E_RNA) where: Base-Base interactions energy: -422.439 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.337 local terms energy: -167.329552 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -537.791019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.791019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.668598 (E_RNA) where: Base-Base interactions energy: -395.843 where: short stacking energy: -141.731 Base-Backbone interact. energy: -0.163 local terms energy: -143.662267 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 1.878 (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: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -527.571830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.571830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.012135 (E_RNA) where: Base-Base interactions energy: -405.830 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.957 local terms energy: -122.224771 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -40.198 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: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -548.806523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.806523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.060985 (E_RNA) where: Base-Base interactions energy: -406.132 where: short stacking energy: -148.346 Base-Backbone interact. energy: -0.001 local terms energy: -142.928094 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -48.098 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -493.849744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.849744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.669218 (E_RNA) where: Base-Base interactions energy: -368.727 where: short stacking energy: -135.593 Base-Backbone interact. energy: 3.168 local terms energy: -132.109784 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -496.264742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.264742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.518791 (E_RNA) where: Base-Base interactions energy: -367.873 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.630 local terms energy: -132.024132 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -609.889845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.889845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.165515 (E_RNA) where: Base-Base interactions energy: -440.803 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.001 local terms energy: -169.361896 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -51.710 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: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -609.156207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.156207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.435077 (E_RNA) where: Base-Base interactions energy: -445.595 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.000 local terms energy: -163.839684 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -589.520762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.520762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.668734 (E_RNA) where: Base-Base interactions energy: -439.809 where: short stacking energy: -169.959 Base-Backbone interact. energy: 0.125 local terms energy: -150.788799 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -589.585314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.585314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.837361 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.001 local terms energy: -162.319005 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -576.624575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.624575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.734949 (E_RNA) where: Base-Base interactions energy: -428.781 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.001 local terms energy: -147.952462 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -530.305415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.305415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.309487 (E_RNA) where: Base-Base interactions energy: -397.336 where: short stacking energy: -146.583 Base-Backbone interact. energy: -0.685 local terms energy: -133.288484 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -39.862 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: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -529.717028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.717028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.529537 (E_RNA) where: Base-Base interactions energy: -398.217 where: short stacking energy: -137.540 Base-Backbone interact. energy: -1.049 local terms energy: -131.263376 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -553.776459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.776459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.473927 (E_RNA) where: Base-Base interactions energy: -408.397 where: short stacking energy: -152.735 Base-Backbone interact. energy: -0.008 local terms energy: -147.068679 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -502.420531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.420531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.423494 (E_RNA) where: Base-Base interactions energy: -383.914 where: short stacking energy: -138.950 Base-Backbone interact. energy: -0.498 local terms energy: -122.011783 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -475.871688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.871688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.022252 (E_RNA) where: Base-Base interactions energy: -360.644 where: short stacking energy: -129.237 Base-Backbone interact. energy: 5.284 local terms energy: -126.662293 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 6.151 (S_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: 96 Temperature: 0.900000 Total energy: -609.740145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.740145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.975325 (E_RNA) where: Base-Base interactions energy: -445.448 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.001 local terms energy: -164.882221 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -596.748345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.748345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.944789 (E_RNA) where: Base-Base interactions energy: -435.437 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.006 local terms energy: -161.502323 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -50.006 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: 96 Temperature: 1.000000 Total energy: -600.676159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.676159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.865423 (E_RNA) where: Base-Base interactions energy: -438.841 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.214 local terms energy: -161.809595 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.234 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: 96 Temperature: 1.050000 Total energy: -576.972199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.972199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.044986 (E_RNA) where: Base-Base interactions energy: -431.667 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.006 local terms energy: -145.372535 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -581.488779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.488779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.842213 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.001 local terms energy: -151.107878 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -540.136278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.136278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.145732 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -140.171 Base-Backbone interact. energy: -0.014 local terms energy: -127.939829 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -549.517339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.517339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.712008 (E_RNA) where: Base-Base interactions energy: -409.716 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.295 local terms energy: -139.700316 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -47.699 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: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -510.097670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.097670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.477053 (E_RNA) where: Base-Base interactions energy: -381.824 where: short stacking energy: -145.467 Base-Backbone interact. energy: -1.010 local terms energy: -131.642928 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -492.259358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.259358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.623431 (E_RNA) where: Base-Base interactions energy: -356.583 where: short stacking energy: -129.917 Base-Backbone interact. energy: 0.043 local terms energy: -139.083572 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -490.810379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.810379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.916428 (E_RNA) where: Base-Base interactions energy: -360.594 where: short stacking energy: -128.289 Base-Backbone interact. energy: 3.218 local terms energy: -137.540542 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -608.241394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.241394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.429229 (E_RNA) where: Base-Base interactions energy: -447.170 where: short stacking energy: -172.391 Base-Backbone interact. energy: -0.001 local terms energy: -161.258483 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -52.899 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -601.571585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.571585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.067529 (E_RNA) where: Base-Base interactions energy: -435.413 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.001 local terms energy: -166.654208 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -47.436 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: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -591.735070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.735070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.851912 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.239 local terms energy: -159.740888 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -50.879 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: 97 Temperature: 1.050000 Total energy: -592.615104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.615104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.806626 (E_RNA) where: Base-Base interactions energy: -442.010 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.001 local terms energy: -150.796200 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -572.040946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.040946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.757826 (E_RNA) where: Base-Base interactions energy: -426.493 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.280 local terms energy: -146.137600 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -529.934770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.934770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.492660 (E_RNA) where: Base-Base interactions energy: -406.716 where: short stacking energy: -146.995 Base-Backbone interact. energy: 1.432 local terms energy: -125.209064 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -561.902228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.902228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.021265 (E_RNA) where: Base-Base interactions energy: -411.907 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.576 local terms energy: -149.538408 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -518.300560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.300560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.758896 (E_RNA) where: Base-Base interactions energy: -395.057 where: short stacking energy: -139.772 Base-Backbone interact. energy: 2.366 local terms energy: -129.067805 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -482.193641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.193641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.519441 (E_RNA) where: Base-Base interactions energy: -350.819 where: short stacking energy: -127.604 Base-Backbone interact. energy: -0.350 local terms energy: -133.351049 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -492.849471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.849471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.580192 (E_RNA) where: Base-Base interactions energy: -370.356 where: short stacking energy: -131.329 Base-Backbone interact. energy: -0.646 local terms energy: -123.270059 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -599.874098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.874098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.176139 (E_RNA) where: Base-Base interactions energy: -442.788 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.165 local terms energy: -157.223610 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -603.927512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.927512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.182010 (E_RNA) where: Base-Base interactions energy: -436.919 where: short stacking energy: -168.717 Base-Backbone interact. energy: 0.127 local terms energy: -167.389775 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -587.879213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.879213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.976636 (E_RNA) where: Base-Base interactions energy: -433.023 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.620 local terms energy: -154.334201 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.071 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: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -587.551163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.551163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.932336 (E_RNA) where: Base-Base interactions energy: -437.730 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.000 local terms energy: -150.201968 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -570.730621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.730621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.366168 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.001 local terms energy: -149.669188 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -538.414454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.414454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.721513 (E_RNA) where: Base-Base interactions energy: -411.942 where: short stacking energy: -150.267 Base-Backbone interact. energy: 0.795 local terms energy: -128.574632 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -559.091895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.091895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.899497 (E_RNA) where: Base-Base interactions energy: -409.112 where: short stacking energy: -154.128 Base-Backbone interact. energy: -0.001 local terms energy: -152.787105 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -518.150428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.150428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.550499 (E_RNA) where: Base-Base interactions energy: -381.176 where: short stacking energy: -135.884 Base-Backbone interact. energy: -1.019 local terms energy: -136.356204 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -495.088635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.088635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.331305 (E_RNA) where: Base-Base interactions energy: -368.698 where: short stacking energy: -138.248 Base-Backbone interact. energy: -1.008 local terms energy: -129.625263 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -478.119478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.119478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.366988 (E_RNA) where: Base-Base interactions energy: -360.467 where: short stacking energy: -129.999 Base-Backbone interact. energy: 0.802 local terms energy: -120.702054 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 2.248 (S_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: 99 Temperature: 0.900000 Total energy: -600.481515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.481515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.742675 (E_RNA) where: Base-Base interactions energy: -443.958 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.041 local terms energy: -156.744061 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -49.598 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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -600.883881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.883881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.143662 (E_RNA) where: Base-Base interactions energy: -440.260 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.001 local terms energy: -160.882864 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -50.104 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: 99 Temperature: 1.000000 Total energy: -595.181538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.181538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.430476 (E_RNA) where: Base-Base interactions energy: -436.324 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.021 local terms energy: -159.084884 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -595.706918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.706918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.074567 (E_RNA) where: Base-Base interactions energy: -426.699 where: short stacking energy: -160.941 Base-Backbone interact. energy: -0.200 local terms energy: -169.723046 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -582.443046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.443046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.608611 (E_RNA) where: Base-Base interactions energy: -432.821 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.123 local terms energy: -149.663987 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -567.117471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.117471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.355316 (E_RNA) where: Base-Base interactions energy: -420.944 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.000 local terms energy: -146.556500 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -534.363133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.363133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.524145 (E_RNA) where: Base-Base interactions energy: -416.283 where: short stacking energy: -153.997 Base-Backbone interact. energy: 0.493 local terms energy: -118.734193 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -36.555 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: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -512.389084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.389084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.762529 (E_RNA) where: Base-Base interactions energy: -385.985 where: short stacking energy: -144.194 Base-Backbone interact. energy: 1.383 local terms energy: -130.161155 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -489.725906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.725906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.077821 (E_RNA) where: Base-Base interactions energy: -372.489 where: short stacking energy: -132.210 Base-Backbone interact. energy: -1.614 local terms energy: -118.991878 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -465.412897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.412897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.735546 (E_RNA) where: Base-Base interactions energy: -352.994 where: short stacking energy: -138.003 Base-Backbone interact. energy: -0.792 local terms energy: -116.950007 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -31.514 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: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -602.775439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.775439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.909000 (E_RNA) where: Base-Base interactions energy: -439.071 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.042 local terms energy: -164.009164 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -608.401890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.401890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.631741 (E_RNA) where: Base-Base interactions energy: -433.313 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.000 local terms energy: -175.317945 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -595.233306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.233306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.541738 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.006 local terms energy: -163.459058 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -593.127165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.336165 (E_RNA) where: Base-Base interactions energy: -439.316 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.177 local terms energy: -153.843081 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -570.213170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.213170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.289037 (E_RNA) where: Base-Base interactions energy: -427.274 where: short stacking energy: -155.026 Base-Backbone interact. energy: -0.002 local terms energy: -143.012567 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -574.841980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.841980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.119923 (E_RNA) where: Base-Base interactions energy: -421.748 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.002 local terms energy: -153.369172 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -529.072560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.072560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.024602 (E_RNA) where: Base-Base interactions energy: -394.471 where: short stacking energy: -146.446 Base-Backbone interact. energy: -1.802 local terms energy: -137.751784 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 4.952 (S_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: 100 Temperature: 1.250000 Total energy: -531.376528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.376528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.798495 (E_RNA) where: Base-Base interactions energy: -391.167 where: short stacking energy: -139.874 Base-Backbone interact. energy: 1.011 local terms energy: -142.641675 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -521.182305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.182305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.983081 (E_RNA) where: Base-Base interactions energy: -392.195 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.439 local terms energy: -130.943332 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -477.389193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.389193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.050697 (E_RNA) where: Base-Base interactions energy: -375.303 where: short stacking energy: -133.156 Base-Backbone interact. energy: 1.106 local terms energy: -108.854184 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -603.068987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.068987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.168094 (E_RNA) where: Base-Base interactions energy: -434.660 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.001 local terms energy: -168.841779 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -603.836495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.836495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.166595 (E_RNA) where: Base-Base interactions energy: -430.279 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.003 local terms energy: -173.884999 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -52.138 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: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -593.552497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.552497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.929954 (E_RNA) where: Base-Base interactions energy: -434.083 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.712 local terms energy: -159.134852 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -52.222 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -585.229445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.229445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.377288 (E_RNA) where: Base-Base interactions energy: -424.866 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.059 local terms energy: -160.452201 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -574.214268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.214268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.606833 (E_RNA) where: Base-Base interactions energy: -421.689 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.266 local terms energy: -152.652261 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -566.077514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.077514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.559666 (E_RNA) where: Base-Base interactions energy: -414.506 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.001 local terms energy: -152.053194 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -49.476 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: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -536.886517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.886517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.502528 (E_RNA) where: Base-Base interactions energy: -409.404 where: short stacking energy: -151.126 Base-Backbone interact. energy: -0.925 local terms energy: -127.173391 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -527.050871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.050871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.809109 (E_RNA) where: Base-Base interactions energy: -395.736 where: short stacking energy: -144.443 Base-Backbone interact. energy: -0.322 local terms energy: -133.006216 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -525.378072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.378072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.257278 (E_RNA) where: Base-Base interactions energy: -383.799 where: short stacking energy: -143.019 Base-Backbone interact. energy: 1.080 local terms energy: -143.539089 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -39.350 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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -489.090564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.090564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.479215 (E_RNA) where: Base-Base interactions energy: -353.503 where: short stacking energy: -134.062 Base-Backbone interact. energy: -2.329 local terms energy: -138.646593 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 5.389 (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: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -601.094628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.094628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.457251 (E_RNA) where: Base-Base interactions energy: -435.978 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.009 local terms energy: -165.470201 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -603.755968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.755968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.987006 (E_RNA) where: Base-Base interactions energy: -446.008 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.007 local terms energy: -158.170531 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.231 (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: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -588.018530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.018530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.242336 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.001 local terms energy: -156.854488 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -582.161739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.161739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.487338 (E_RNA) where: Base-Base interactions energy: -429.104 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.005 local terms energy: -153.378239 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -577.207211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.207211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.723630 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.008 local terms energy: -151.167614 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -568.853638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.853638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.329637 (E_RNA) where: Base-Base interactions energy: -420.489 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.001 local terms energy: -148.839792 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -542.718490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.718490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.387970 (E_RNA) where: Base-Base interactions energy: -402.959 where: short stacking energy: -146.298 Base-Backbone interact. energy: -0.875 local terms energy: -139.554320 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -39.317 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: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -520.531639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.531639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.672533 (E_RNA) where: Base-Base interactions energy: -396.642 where: short stacking energy: -143.306 Base-Backbone interact. energy: 2.049 local terms energy: -128.077524 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -478.097097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.097097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.719594 (E_RNA) where: Base-Base interactions energy: -347.571 where: short stacking energy: -132.263 Base-Backbone interact. energy: 0.742 local terms energy: -133.890021 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -35.800 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: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -505.764749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.764749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.413732 (E_RNA) where: Base-Base interactions energy: -383.403 where: short stacking energy: -141.345 Base-Backbone interact. energy: -0.268 local terms energy: -123.742653 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -610.391700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.391700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.417628 (E_RNA) where: Base-Base interactions energy: -447.179 where: short stacking energy: -173.582 Base-Backbone interact. energy: -0.001 local terms energy: -165.108452 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -603.922365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.922365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.310632 (E_RNA) where: Base-Base interactions energy: -433.005 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.001 local terms energy: -172.287309 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -589.554049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.554049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.855218 (E_RNA) where: Base-Base interactions energy: -430.443 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.002 local terms energy: -159.410894 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -49.235 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: -573.379035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.379035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.582207 (E_RNA) where: Base-Base interactions energy: -418.480 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.577 local terms energy: -154.524884 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -569.764729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.764729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.921025 (E_RNA) where: Base-Base interactions energy: -429.985 where: short stacking energy: -164.865 Base-Backbone interact. energy: 2.070 local terms energy: -142.006426 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -532.445362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.445362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.386185 (E_RNA) where: Base-Base interactions energy: -403.508 where: short stacking energy: -147.481 Base-Backbone interact. energy: -0.432 local terms energy: -130.445521 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -559.893722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.893722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.286495 (E_RNA) where: Base-Base interactions energy: -410.049 where: short stacking energy: -146.230 Base-Backbone interact. energy: -0.002 local terms energy: -150.235392 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -505.741591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.741591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.486066 (E_RNA) where: Base-Base interactions energy: -377.331 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.517 local terms energy: -132.458497 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -484.245314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.245314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.227228 (E_RNA) where: Base-Base interactions energy: -356.723 where: short stacking energy: -135.629 Base-Backbone interact. energy: 0.266 local terms energy: -129.770735 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -37.149 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: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -518.681390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.681390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.562561 (E_RNA) where: Base-Base interactions energy: -376.861 where: short stacking energy: -143.631 Base-Backbone interact. energy: -0.912 local terms energy: -143.789715 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -40.621 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: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -606.324312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.324312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.393805 (E_RNA) where: Base-Base interactions energy: -444.815 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.025 local terms energy: -161.553671 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -598.930885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.930885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.098478 (E_RNA) where: Base-Base interactions energy: -435.280 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.000 local terms energy: -163.818325 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -49.629 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: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -596.862211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.862211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.074334 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.239 local terms energy: -163.396765 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -51.655 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: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -595.309222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.309222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.735435 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.109 local terms energy: -166.239344 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -576.895808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.895808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.400589 (E_RNA) where: Base-Base interactions energy: -423.350 where: short stacking energy: -161.877 Base-Backbone interact. energy: 2.523 local terms energy: -156.573314 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -50.930 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: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -553.982871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.982871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.835009 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -149.366 Base-Backbone interact. energy: -1.058 local terms energy: -137.872006 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -565.423463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.423463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.297722 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.002 local terms energy: -151.336973 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -49.755 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: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -505.610200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.610200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.551741 (E_RNA) where: Base-Base interactions energy: -378.117 where: short stacking energy: -134.573 Base-Backbone interact. energy: 1.113 local terms energy: -130.547313 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -519.710871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.710871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.708007 (E_RNA) where: Base-Base interactions energy: -388.352 where: short stacking energy: -140.562 Base-Backbone interact. energy: -0.435 local terms energy: -132.921349 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -460.412432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.412432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.413983 (E_RNA) where: Base-Base interactions energy: -335.886 where: short stacking energy: -120.924 Base-Backbone interact. energy: -1.705 local terms energy: -129.823365 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -617.556677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.556677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.616280 (E_RNA) where: Base-Base interactions energy: -439.997 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.003 local terms energy: -177.616199 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -607.299947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.299947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.447115 (E_RNA) where: Base-Base interactions energy: -437.560 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.593 local terms energy: -169.294818 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -593.783355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.783355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.011670 (E_RNA) where: Base-Base interactions energy: -438.793 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.000 local terms energy: -155.218128 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -50.359 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: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -595.902968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.902968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.998467 (E_RNA) where: Base-Base interactions energy: -440.047 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.000 local terms energy: -155.950969 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -49.575 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: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -581.687396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.687396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.980034 (E_RNA) where: Base-Base interactions energy: -431.787 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.031 local terms energy: -150.161325 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -564.961227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.961227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.605487 (E_RNA) where: Base-Base interactions energy: -425.384 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.001 local terms energy: -140.336315 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -535.812632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.812632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.765178 (E_RNA) where: Base-Base interactions energy: -401.233 where: short stacking energy: -146.321 Base-Backbone interact. energy: 1.434 local terms energy: -137.965906 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -507.879857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.879857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.939743 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -132.805 Base-Backbone interact. energy: -0.078 local terms energy: -128.585982 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -482.601846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.601846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.727686 (E_RNA) where: Base-Base interactions energy: -362.181 where: short stacking energy: -133.754 Base-Backbone interact. energy: -0.280 local terms energy: -125.266131 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 5.126 (S_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: 105 Temperature: 1.350000 Total energy: -478.664515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.664515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.637673 (E_RNA) where: Base-Base interactions energy: -359.893 where: short stacking energy: -137.483 Base-Backbone interact. energy: 1.002 local terms energy: -121.746862 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -610.494153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.494153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.603682 (E_RNA) where: Base-Base interactions energy: -440.563 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.002 local terms energy: -170.038778 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -603.948016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.948016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.022281 (E_RNA) where: Base-Base interactions energy: -447.357 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.046 local terms energy: -156.619834 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -48.066 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: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -601.597763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.597763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.859660 (E_RNA) where: Base-Base interactions energy: -441.433 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.000 local terms energy: -160.426116 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -584.796801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.796801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.265778 (E_RNA) where: Base-Base interactions energy: -422.855 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.001 local terms energy: -162.538738 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.469 (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: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -576.932774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.932774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.168218 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.004 local terms energy: -161.836732 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -560.092760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.092760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.433348 (E_RNA) where: Base-Base interactions energy: -410.816 where: short stacking energy: -152.890 Base-Backbone interact. energy: -0.293 local terms energy: -149.324053 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.976 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: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -511.075797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.075797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.366001 (E_RNA) where: Base-Base interactions energy: -387.336 where: short stacking energy: -147.316 Base-Backbone interact. energy: 1.298 local terms energy: -129.328232 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -517.313212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.313212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.550408 (E_RNA) where: Base-Base interactions energy: -376.861 where: short stacking energy: -134.982 Base-Backbone interact. energy: -0.723 local terms energy: -140.966416 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -38.185 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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -477.697112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.697112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.032207 (E_RNA) where: Base-Base interactions energy: -348.855 where: short stacking energy: -118.980 Base-Backbone interact. energy: -0.583 local terms energy: -129.594480 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -32.935 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: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -478.084814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.084814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.931434 (E_RNA) where: Base-Base interactions energy: -371.362 where: short stacking energy: -132.453 Base-Backbone interact. energy: -0.709 local terms energy: -110.860915 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -605.832457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.832457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.025925 (E_RNA) where: Base-Base interactions energy: -441.885 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.156 local terms energy: -163.985077 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -51.245 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: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -608.189577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.189577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.363898 (E_RNA) where: Base-Base interactions energy: -436.489 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.163 local terms energy: -171.712544 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -584.114293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.114293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.782185 (E_RNA) where: Base-Base interactions energy: -431.076 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.001 local terms energy: -153.705424 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -601.094091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.094091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.568985 (E_RNA) where: Base-Base interactions energy: -431.555 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.002 local terms energy: -170.011619 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -48.852 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: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -588.873007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.873007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.994567 (E_RNA) where: Base-Base interactions energy: -435.668 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.041 local terms energy: -154.562074 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -548.083639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.083639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.769317 (E_RNA) where: Base-Base interactions energy: -405.921 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.089 local terms energy: -142.758865 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -525.814582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.814582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.025732 (E_RNA) where: Base-Base interactions energy: -388.106 where: short stacking energy: -145.714 Base-Backbone interact. energy: 0.200 local terms energy: -139.119790 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -512.209429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.209429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.237852 (E_RNA) where: Base-Base interactions energy: -379.598 where: short stacking energy: -136.700 Base-Backbone interact. energy: -0.169 local terms energy: -133.959039 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -495.405468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.405468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.738690 (E_RNA) where: Base-Base interactions energy: -365.995 where: short stacking energy: -128.496 Base-Backbone interact. energy: 1.951 local terms energy: -132.694154 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -474.374757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.374757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.196972 (E_RNA) where: Base-Base interactions energy: -369.752 where: short stacking energy: -126.922 Base-Backbone interact. energy: -0.343 local terms energy: -110.101792 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 5.822 (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: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -610.385398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.385398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.588537 (E_RNA) where: Base-Base interactions energy: -445.228 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.001 local terms energy: -165.360065 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.834 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: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -602.539596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.539596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.934510 (E_RNA) where: Base-Base interactions energy: -445.465 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.575 local terms energy: -156.894573 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -588.476051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.476051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.551227 (E_RNA) where: Base-Base interactions energy: -425.877 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.003 local terms energy: -162.671107 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -584.104643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.104643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.241958 (E_RNA) where: Base-Base interactions energy: -428.753 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.043 local terms energy: -157.027116 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -575.717461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.717461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.103824 (E_RNA) where: Base-Base interactions energy: -419.452 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.000 local terms energy: -157.047047 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -558.305011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.305011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.446598 (E_RNA) where: Base-Base interactions energy: -427.328 where: short stacking energy: -152.889 Base-Backbone interact. energy: -0.004 local terms energy: -131.114491 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -45.486 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: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -508.170531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.170531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.709487 (E_RNA) where: Base-Base interactions energy: -382.540 where: short stacking energy: -137.952 Base-Backbone interact. energy: 1.267 local terms energy: -128.808572 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -538.178295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.178295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.645099 (E_RNA) where: Base-Base interactions energy: -397.769 where: short stacking energy: -145.101 Base-Backbone interact. energy: -0.165 local terms energy: -141.711508 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -484.939680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.939680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.174417 (E_RNA) where: Base-Base interactions energy: -359.984 where: short stacking energy: -133.176 Base-Backbone interact. energy: 0.581 local terms energy: -129.771823 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 4.235 (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: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -461.976275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.976275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.772446 (E_RNA) where: Base-Base interactions energy: -348.673 where: short stacking energy: -127.717 Base-Backbone interact. energy: -0.466 local terms energy: -116.633589 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -614.908057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.908057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.419844 (E_RNA) where: Base-Base interactions energy: -444.742 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.001 local terms energy: -170.676491 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -50.868 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: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -595.166585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.166585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317343 (E_RNA) where: Base-Base interactions energy: -431.751 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.000 local terms energy: -164.050242 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -595.066599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.066599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.260548 (E_RNA) where: Base-Base interactions energy: -433.314 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.059 local terms energy: -161.887872 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -585.185255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.185255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.404918 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.043 local terms energy: -158.830576 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -569.864666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.864666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.910759 (E_RNA) where: Base-Base interactions energy: -421.822 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.003 local terms energy: -150.123231 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -553.786167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.786167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.656542 (E_RNA) where: Base-Base interactions energy: -409.229 where: short stacking energy: -156.488 Base-Backbone interact. energy: 1.670 local terms energy: -147.097271 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -515.025934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.025934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.838849 (E_RNA) where: Base-Base interactions energy: -378.799 where: short stacking energy: -134.947 Base-Backbone interact. energy: -0.575 local terms energy: -138.465260 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -505.810640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.810640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.325058 (E_RNA) where: Base-Base interactions energy: -389.621 where: short stacking energy: -144.393 Base-Backbone interact. energy: 1.383 local terms energy: -123.087453 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -499.727692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.727692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.645323 (E_RNA) where: Base-Base interactions energy: -368.137 where: short stacking energy: -128.191 Base-Backbone interact. energy: -1.122 local terms energy: -131.385905 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -37.408 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: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -477.169534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.169534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.669437 (E_RNA) where: Base-Base interactions energy: -360.841 where: short stacking energy: -125.471 Base-Backbone interact. energy: -0.438 local terms energy: -118.390557 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -608.271272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.271272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.496780 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.013 local terms energy: -171.273851 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -602.355678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.355678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.794593 (E_RNA) where: Base-Base interactions energy: -439.900 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.239 local terms energy: -162.655426 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -587.986660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.986660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.484181 (E_RNA) where: Base-Base interactions energy: -435.813 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.005 local terms energy: -152.665969 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -48.218 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: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -588.468776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.468776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.974632 (E_RNA) where: Base-Base interactions energy: -433.238 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.579 local terms energy: -155.940289 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -569.385234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.385234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.480700 (E_RNA) where: Base-Base interactions energy: -426.160 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.009 local terms energy: -143.312109 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -549.634240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.634240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.699628 (E_RNA) where: Base-Base interactions energy: -407.628 where: short stacking energy: -146.470 Base-Backbone interact. energy: 0.933 local terms energy: -144.003770 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -506.046483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.046483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.313879 (E_RNA) where: Base-Base interactions energy: -373.087 where: short stacking energy: -135.341 Base-Backbone interact. energy: 1.548 local terms energy: -136.388295 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 1.267 (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: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -505.359574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.359574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.249999 (E_RNA) where: Base-Base interactions energy: -385.262 where: short stacking energy: -141.930 Base-Backbone interact. energy: 2.188 local terms energy: -124.175351 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -530.707049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.707049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.469589 (E_RNA) where: Base-Base interactions energy: -392.016 where: short stacking energy: -145.427 Base-Backbone interact. energy: -0.725 local terms energy: -139.728025 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -39.378 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: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -461.163213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.163213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.159574 (E_RNA) where: Base-Base interactions energy: -350.772 where: short stacking energy: -121.219 Base-Backbone interact. energy: 0.235 local terms energy: -117.621933 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 6.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -608.948426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.948426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.135001 (E_RNA) where: Base-Base interactions energy: -440.273 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.003 local terms energy: -168.859251 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -48.655 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: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -595.561232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.561232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.016980 (E_RNA) where: Base-Base interactions energy: -432.637 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.018 local terms energy: -163.362306 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -598.886874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.886874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.482839 (E_RNA) where: Base-Base interactions energy: -437.296 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.212 local terms energy: -162.009167 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -582.665913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.665913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.068581 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.159 local terms energy: -147.150879 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -576.183738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.183738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.413279 (E_RNA) where: Base-Base interactions energy: -423.376 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.041 local terms energy: -153.029931 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -567.094394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.094394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282891 (E_RNA) where: Base-Base interactions energy: -430.984 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.279 local terms energy: -136.019797 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -516.191754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.191754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.414825 (E_RNA) where: Base-Base interactions energy: -386.759 where: short stacking energy: -142.587 Base-Backbone interact. energy: -0.965 local terms energy: -132.691181 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -39.151 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: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -537.134032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.134032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.785255 (E_RNA) where: Base-Base interactions energy: -389.606 where: short stacking energy: -140.226 Base-Backbone interact. energy: -1.345 local terms energy: -147.833986 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -500.268219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.268219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.554784 (E_RNA) where: Base-Base interactions energy: -371.567 where: short stacking energy: -134.255 Base-Backbone interact. energy: -0.393 local terms energy: -131.595455 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -473.306982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.306982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.089981 (E_RNA) where: Base-Base interactions energy: -354.915 where: short stacking energy: -127.651 Base-Backbone interact. energy: -1.160 local terms energy: -118.014890 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -38.538 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: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -610.623573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.623573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.730028 (E_RNA) where: Base-Base interactions energy: -448.533 where: short stacking energy: -173.915 Base-Backbone interact. energy: -0.156 local terms energy: -162.040731 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -49.274 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: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -598.784266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.784266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.034754 (E_RNA) where: Base-Base interactions energy: -440.526 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.001 local terms energy: -158.507719 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -594.551015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.551015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.065831 (E_RNA) where: Base-Base interactions energy: -432.783 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.001 local terms energy: -162.282698 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -584.420542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.420542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.905724 (E_RNA) where: Base-Base interactions energy: -422.951 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.281 local terms energy: -161.764353 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.485 (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: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -571.008715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.008715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.903307 (E_RNA) where: Base-Base interactions energy: -422.890 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.001 local terms energy: -149.012739 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -575.739007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.739007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.990474 (E_RNA) where: Base-Base interactions energy: -422.686 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.003 local terms energy: -153.509937 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -522.790765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.790765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.988451 (E_RNA) where: Base-Base interactions energy: -398.061 where: short stacking energy: -143.297 Base-Backbone interact. energy: 0.176 local terms energy: -127.103728 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -511.460289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.460289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.953934 (E_RNA) where: Base-Base interactions energy: -380.508 where: short stacking energy: -141.076 Base-Backbone interact. energy: 1.414 local terms energy: -134.158184 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -488.651638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.651638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.405608 (E_RNA) where: Base-Base interactions energy: -380.807 where: short stacking energy: -139.142 Base-Backbone interact. energy: -1.636 local terms energy: -113.962172 where: bonds (distance) C4'-P energy: -5.925 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -456.872928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.872928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.575617 (E_RNA) where: Base-Base interactions energy: -339.609 where: short stacking energy: -126.907 Base-Backbone interact. energy: 4.091 local terms energy: -125.057343 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -603.085380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.085380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.330803 (E_RNA) where: Base-Base interactions energy: -442.621 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.004 local terms energy: -160.706066 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -49.129 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: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -600.626342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.626342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.744384 (E_RNA) where: Base-Base interactions energy: -437.027 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.001 local terms energy: -163.959470 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -591.428315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.428315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.531001 (E_RNA) where: Base-Base interactions energy: -432.500 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.001 local terms energy: -159.030059 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -587.835250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.835250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.995844 (E_RNA) where: Base-Base interactions energy: -434.150 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.001 local terms energy: -153.844317 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -575.989125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.989125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.263509 (E_RNA) where: Base-Base interactions energy: -418.178 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.002 local terms energy: -158.083452 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -50.339 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: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -545.821082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.821082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.091790 (E_RNA) where: Base-Base interactions energy: -413.845 where: short stacking energy: -146.097 Base-Backbone interact. energy: 0.281 local terms energy: -133.527693 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 1.271 (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: 113 Temperature: 1.200000 Total energy: -574.357385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.357385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.723727 (E_RNA) where: Base-Base interactions energy: -421.942 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.001 local terms energy: -152.915764 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -518.056646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.056646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.143415 (E_RNA) where: Base-Base interactions energy: -383.426 where: short stacking energy: -135.407 Base-Backbone interact. energy: -0.739 local terms energy: -138.581773 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.603 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -499.064836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.064836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.058048 (E_RNA) where: Base-Base interactions energy: -381.516 where: short stacking energy: -139.960 Base-Backbone interact. energy: 1.042 local terms energy: -119.583765 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -476.848166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.848166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.950669 (E_RNA) where: Base-Base interactions energy: -358.775 where: short stacking energy: -134.752 Base-Backbone interact. energy: 0.416 local terms energy: -119.591676 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -600.535297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.535297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.683658 (E_RNA) where: Base-Base interactions energy: -438.241 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.008 local terms energy: -163.614414 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -605.706589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.706589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.295578 (E_RNA) where: Base-Base interactions energy: -443.184 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.001 local terms energy: -163.110363 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -591.400629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.400629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.538613 (E_RNA) where: Base-Base interactions energy: -435.388 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.156 local terms energy: -155.994371 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -593.152280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.152280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.299113 (E_RNA) where: Base-Base interactions energy: -443.791 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.285 local terms energy: -149.222510 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -48.518 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: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -550.973931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.973931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.860123 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -153.082 Base-Backbone interact. energy: -1.295 local terms energy: -144.374918 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.886 (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: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -562.694248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.694248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.391136 (E_RNA) where: Base-Base interactions energy: -423.919 where: short stacking energy: -156.770 Base-Backbone interact. energy: -0.005 local terms energy: -139.467444 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -48.405 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: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -531.655939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.655939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.631439 (E_RNA) where: Base-Base interactions energy: -399.795 where: short stacking energy: -143.930 Base-Backbone interact. energy: -0.438 local terms energy: -132.398084 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -538.370391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.370391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.714473 (E_RNA) where: Base-Base interactions energy: -419.304 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.002 local terms energy: -121.294649 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -10.280 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -504.212695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.212695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.082780 (E_RNA) where: Base-Base interactions energy: -371.115 where: short stacking energy: -136.436 Base-Backbone interact. energy: -1.426 local terms energy: -136.542146 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -39.487 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: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -480.172223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.172223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.990802 (E_RNA) where: Base-Base interactions energy: -358.712 where: short stacking energy: -132.946 Base-Backbone interact. energy: 0.235 local terms energy: -124.513448 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -603.402382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.402382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.607485 (E_RNA) where: Base-Base interactions energy: -439.300 where: short stacking energy: -170.321 Base-Backbone interact. energy: -0.001 local terms energy: -165.433959 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -608.548037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.548037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.610551 (E_RNA) where: Base-Base interactions energy: -441.980 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.124 local terms energy: -166.506779 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -598.598556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.598556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.860437 (E_RNA) where: Base-Base interactions energy: -433.989 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.001 local terms energy: -164.870525 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -577.119576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.119576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.366049 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.021 local terms energy: -155.550747 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.464 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: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -556.105534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.105534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.858652 (E_RNA) where: Base-Base interactions energy: -405.748 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.830 local terms energy: -150.281249 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -564.045040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.045040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.704756 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -158.203 Base-Backbone interact. energy: -0.071 local terms energy: -145.498284 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -520.767920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.767920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.936980 (E_RNA) where: Base-Base interactions energy: -391.280 where: short stacking energy: -145.804 Base-Backbone interact. energy: -1.206 local terms energy: -129.933883 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -547.856681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.856681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.415514 (E_RNA) where: Base-Base interactions energy: -400.063 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.158 local terms energy: -148.193906 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -47.517 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: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -517.519676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.519676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.014605 (E_RNA) where: Base-Base interactions energy: -387.840 where: short stacking energy: -138.980 Base-Backbone interact. energy: 1.072 local terms energy: -131.246327 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -38.009 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: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -491.396649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.396649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.929460 (E_RNA) where: Base-Base interactions energy: -369.829 where: short stacking energy: -134.353 Base-Backbone interact. energy: 0.539 local terms energy: -123.639709 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 1.533 (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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -607.697587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.697587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.859621 (E_RNA) where: Base-Base interactions energy: -445.524 where: short stacking energy: -176.813 Base-Backbone interact. energy: -0.282 local terms energy: -163.135460 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -603.483332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.483332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.832556 (E_RNA) where: Base-Base interactions energy: -437.462 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.001 local terms energy: -168.121300 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -593.544154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.544154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.011669 (E_RNA) where: Base-Base interactions energy: -439.844 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.001 local terms energy: -154.166651 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -49.833 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: 116 Temperature: 1.050000 Total energy: -589.769130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.769130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.680362 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.000 local terms energy: -165.272400 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -49.511 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: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -552.233750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.233750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.924982 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -156.220 Base-Backbone interact. energy: 0.656 local terms energy: -138.745298 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -564.318057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.318057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.471287 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.001 local terms energy: -143.719264 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -558.575123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.575123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.036684 (E_RNA) where: Base-Base interactions energy: -411.718 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.002 local terms energy: -147.335151 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -529.504670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.504670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.137017 (E_RNA) where: Base-Base interactions energy: -397.676 where: short stacking energy: -140.437 Base-Backbone interact. energy: 1.893 local terms energy: -134.353959 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -506.971727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.971727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.654999 (E_RNA) where: Base-Base interactions energy: -391.376 where: short stacking energy: -138.913 Base-Backbone interact. energy: 0.126 local terms energy: -117.405877 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -494.058075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.058075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.066775 (E_RNA) where: Base-Base interactions energy: -376.871 where: short stacking energy: -136.835 Base-Backbone interact. energy: -0.598 local terms energy: -117.597324 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -11.164 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -608.646410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.646410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.839164 (E_RNA) where: Base-Base interactions energy: -437.592 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.019 local terms energy: -171.227790 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -595.827742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.827742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.952476 (E_RNA) where: Base-Base interactions energy: -435.442 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.001 local terms energy: -161.860469 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -607.306801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.306801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.537496 (E_RNA) where: Base-Base interactions energy: -436.971 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.001 local terms energy: -170.565928 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -584.082658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.082658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.281375 (E_RNA) where: Base-Base interactions energy: -427.153 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.003 local terms energy: -157.124553 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -554.761362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.761362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.356984 (E_RNA) where: Base-Base interactions energy: -411.532 where: short stacking energy: -152.787 Base-Backbone interact. energy: 2.653 local terms energy: -146.477703 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -576.461813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.461813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.803050 (E_RNA) where: Base-Base interactions energy: -425.676 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.000 local terms energy: -151.127083 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -46.604 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: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -560.243154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.243154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.716340 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.002 local terms energy: -149.724389 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -50.363 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: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -508.873008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.873008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.135284 (E_RNA) where: Base-Base interactions energy: -373.585 where: short stacking energy: -133.755 Base-Backbone interact. energy: -0.257 local terms energy: -136.293515 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -512.473575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.473575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.235321 (E_RNA) where: Base-Base interactions energy: -393.112 where: short stacking energy: -141.129 Base-Backbone interact. energy: 2.213 local terms energy: -123.864599 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -486.394725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.394725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.911934 (E_RNA) where: Base-Base interactions energy: -360.575 where: short stacking energy: -124.960 Base-Backbone interact. energy: -0.100 local terms energy: -129.236530 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -615.588513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.588513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.079872 (E_RNA) where: Base-Base interactions energy: -448.788 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.041 local terms energy: -168.205846 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -594.367470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.367470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.553322 (E_RNA) where: Base-Base interactions energy: -437.187 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.025 local terms energy: -157.340685 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -593.201087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.201087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.424817 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.055 local terms energy: -161.572924 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -598.430492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.430492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.591282 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.000 local terms energy: -162.199331 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -549.329875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.329875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.931977 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -149.217 Base-Backbone interact. energy: -0.236 local terms energy: -151.473283 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -570.712333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.712333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.860026 (E_RNA) where: Base-Base interactions energy: -428.831 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.005 local terms energy: -143.034018 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -519.442433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.442433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.824332 (E_RNA) where: Base-Base interactions energy: -384.574 where: short stacking energy: -144.884 Base-Backbone interact. energy: 2.604 local terms energy: -138.854083 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -36.501 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: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -560.768470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.768470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.159143 (E_RNA) where: Base-Base interactions energy: -412.922 where: short stacking energy: -150.517 Base-Backbone interact. energy: -0.002 local terms energy: -148.235149 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.321 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: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -499.974722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.974722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.322130 (E_RNA) where: Base-Base interactions energy: -379.258 where: short stacking energy: -134.486 Base-Backbone interact. energy: 0.163 local terms energy: -122.227302 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -487.336095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.336095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.472069 (E_RNA) where: Base-Base interactions energy: -354.375 where: short stacking energy: -141.697 Base-Backbone interact. energy: -1.087 local terms energy: -136.607073 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -607.835124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.835124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.962645 (E_RNA) where: Base-Base interactions energy: -442.095 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.013 local terms energy: -166.399765 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -599.509260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.509260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.683731 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.436 local terms energy: -164.538058 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -591.455372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.455372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.741426 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.129 local terms energy: -158.814393 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -598.394546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.394546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.661440 (E_RNA) where: Base-Base interactions energy: -435.215 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.122 local terms energy: -163.324718 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -50.884 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: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -536.908724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.908724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.868496 (E_RNA) where: Base-Base interactions energy: -405.641 where: short stacking energy: -143.747 Base-Backbone interact. energy: 0.572 local terms energy: -132.799387 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -529.310627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.310627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.252225 (E_RNA) where: Base-Base interactions energy: -389.698 where: short stacking energy: -137.179 Base-Backbone interact. energy: -0.738 local terms energy: -139.816517 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -545.898983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.898983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.649951 (E_RNA) where: Base-Base interactions energy: -397.105 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.649 local terms energy: -148.896117 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -557.189420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.189420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.465271 (E_RNA) where: Base-Base interactions energy: -409.087 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.166 local terms energy: -148.212003 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -51.496 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: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -504.162048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.162048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.264263 (E_RNA) where: Base-Base interactions energy: -389.337 where: short stacking energy: -137.690 Base-Backbone interact. energy: -0.251 local terms energy: -118.675633 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -506.153915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.153915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.891759 (E_RNA) where: Base-Base interactions energy: -376.313 where: short stacking energy: -136.157 Base-Backbone interact. energy: 1.203 local terms energy: -133.781635 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -606.676610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.676610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.614024 (E_RNA) where: Base-Base interactions energy: -444.473 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.013 local terms energy: -163.284327 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -599.664941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.664941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.891038 (E_RNA) where: Base-Base interactions energy: -440.639 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.000 local terms energy: -159.251949 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.910 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: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -592.534809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.534809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.842788 (E_RNA) where: Base-Base interactions energy: -440.054 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.403 local terms energy: -152.385982 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -585.366982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.366982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.114967 (E_RNA) where: Base-Base interactions energy: -432.520 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.041 local terms energy: -155.045571 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -535.929368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.929368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.368674 (E_RNA) where: Base-Base interactions energy: -399.206 where: short stacking energy: -150.946 Base-Backbone interact. energy: -1.796 local terms energy: -138.367081 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 3.439 (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: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -526.199496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.199496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.603019 (E_RNA) where: Base-Base interactions energy: -397.394 where: short stacking energy: -143.083 Base-Backbone interact. energy: -0.363 local terms energy: -128.846446 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -36.708 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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -566.697964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.697964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.861233 (E_RNA) where: Base-Base interactions energy: -422.880 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.012 local terms energy: -143.969983 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -47.881 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: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -560.508567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.508567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.827809 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.001 local terms energy: -140.414496 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -47.377 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: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -501.747078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.747078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.789576 (E_RNA) where: Base-Base interactions energy: -371.750 where: short stacking energy: -134.916 Base-Backbone interact. energy: -1.113 local terms energy: -133.172976 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -488.974965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.974965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.015316 (E_RNA) where: Base-Base interactions energy: -359.575 where: short stacking energy: -128.985 Base-Backbone interact. energy: -0.558 local terms energy: -129.882522 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -608.523523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.523523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.604916 (E_RNA) where: Base-Base interactions energy: -454.469 where: short stacking energy: -173.610 Base-Backbone interact. energy: -0.042 local terms energy: -156.265538 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -592.981227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.981227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.495205 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.006 local terms energy: -164.136668 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -49.244 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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -593.818160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.818160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.115831 (E_RNA) where: Base-Base interactions energy: -437.690 where: short stacking energy: -168.540 Base-Backbone interact. energy: -0.000 local terms energy: -156.425195 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -586.352834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.352834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.540047 (E_RNA) where: Base-Base interactions energy: -428.131 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.332 local terms energy: -159.049447 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -542.455331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.455331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.130741 (E_RNA) where: Base-Base interactions energy: -405.572 where: short stacking energy: -149.859 Base-Backbone interact. energy: 2.365 local terms energy: -141.923982 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -581.096561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.096561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.302422 (E_RNA) where: Base-Base interactions energy: -438.091 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.001 local terms energy: -143.210225 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -49.087 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: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -545.604761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.604761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.616601 (E_RNA) where: Base-Base interactions energy: -411.680 where: short stacking energy: -153.100 Base-Backbone interact. energy: 0.819 local terms energy: -135.754878 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -555.870401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.870401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.307204 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -158.089 Base-Backbone interact. energy: -0.007 local terms energy: -135.685651 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -505.916737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.916737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.498086 (E_RNA) where: Base-Base interactions energy: -374.202 where: short stacking energy: -139.941 Base-Backbone interact. energy: 3.037 local terms energy: -136.606165 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 1.581 (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: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -488.220180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.220180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.917318 (E_RNA) where: Base-Base interactions energy: -357.278 where: short stacking energy: -131.147 Base-Backbone interact. energy: 0.683 local terms energy: -135.322023 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 3.697 (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: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -604.925231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.925231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.039070 (E_RNA) where: Base-Base interactions energy: -441.738 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.005 local terms energy: -163.296181 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -51.498 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -600.244016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.244016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.564780 (E_RNA) where: Base-Base interactions energy: -438.263 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.205 local terms energy: -163.142178 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -597.969155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.969155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.140551 (E_RNA) where: Base-Base interactions energy: -443.482 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.011 local terms energy: -154.647621 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -591.515144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.515144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.871344 (E_RNA) where: Base-Base interactions energy: -431.998 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.001 local terms energy: -159.872678 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -49.447 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: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -576.574238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.574238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.821135 (E_RNA) where: Base-Base interactions energy: -428.238 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.158 local terms energy: -148.425393 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -531.369408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.369408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.239166 (E_RNA) where: Base-Base interactions energy: -390.689 where: short stacking energy: -137.639 Base-Backbone interact. energy: -0.167 local terms energy: -142.382310 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -559.807518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.807518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.611667 (E_RNA) where: Base-Base interactions energy: -405.012 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.364 local terms energy: -155.236092 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -51.679 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: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -529.090709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.090709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.802186 (E_RNA) where: Base-Base interactions energy: -396.243 where: short stacking energy: -149.064 Base-Backbone interact. energy: 8.871 local terms energy: -142.429744 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -36.900 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: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -518.698036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.698036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.641725 (E_RNA) where: Base-Base interactions energy: -386.217 where: short stacking energy: -139.253 Base-Backbone interact. energy: 0.950 local terms energy: -135.375055 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -452.887651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.887651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.534943 (E_RNA) where: Base-Base interactions energy: -339.800 where: short stacking energy: -125.529 Base-Backbone interact. energy: -0.784 local terms energy: -119.950368 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 7.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -608.287841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.287841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.389295 (E_RNA) where: Base-Base interactions energy: -445.070 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.122 local terms energy: -163.196522 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -600.147109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.147109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.232100 (E_RNA) where: Base-Base interactions energy: -442.780 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.031 local terms energy: -157.773838 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -599.916508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.916508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.197637 (E_RNA) where: Base-Base interactions energy: -430.062 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.002 local terms energy: -170.159470 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -585.143272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.143272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.257709 (E_RNA) where: Base-Base interactions energy: -435.588 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.002 local terms energy: -149.668264 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -587.005479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.005479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.062840 (E_RNA) where: Base-Base interactions energy: -433.124 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.299 local terms energy: -153.640407 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -49.840 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: 123 Temperature: 1.150000 Total energy: -581.003799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.003799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.461396 (E_RNA) where: Base-Base interactions energy: -430.128 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.004 local terms energy: -151.328810 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -48.417 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: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -507.169330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.169330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.318810 (E_RNA) where: Base-Base interactions energy: -376.083 where: short stacking energy: -133.114 Base-Backbone interact. energy: -0.097 local terms energy: -132.138418 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -521.917061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.917061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.484449 (E_RNA) where: Base-Base interactions energy: -390.893 where: short stacking energy: -142.442 Base-Backbone interact. energy: 0.551 local terms energy: -133.142481 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -40.869 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: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -495.667157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.667157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.075703 (E_RNA) where: Base-Base interactions energy: -378.360 where: short stacking energy: -140.293 Base-Backbone interact. energy: 4.028 local terms energy: -124.743800 where: bonds (distance) C4'-P energy: -8.188 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 3.409 (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: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -481.420038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.420038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.536804 (E_RNA) where: Base-Base interactions energy: -365.945 where: short stacking energy: -130.132 Base-Backbone interact. energy: -1.215 local terms energy: -116.376756 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -33.637 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: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -596.028575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.028575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.117103 (E_RNA) where: Base-Base interactions energy: -434.720 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.020 local terms energy: -161.376620 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -597.804781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.804781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.132714 (E_RNA) where: Base-Base interactions energy: -437.114 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.002 local terms energy: -161.016671 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -51.588 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: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -599.693046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.693046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.744877 (E_RNA) where: Base-Base interactions energy: -434.738 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.009 local terms energy: -164.998202 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -592.312729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.312729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.674002 (E_RNA) where: Base-Base interactions energy: -429.099 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.123 local terms energy: -163.452503 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -51.059 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: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -579.049670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.049670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.530379 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.086 local terms energy: -145.447289 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -566.886996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.886996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.098729 (E_RNA) where: Base-Base interactions energy: -415.999 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.005 local terms energy: -151.733527 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -524.651077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.651077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.419743 (E_RNA) where: Base-Base interactions energy: -392.065 where: short stacking energy: -140.060 Base-Backbone interact. energy: -1.119 local terms energy: -134.937044 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -496.215408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.215408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.085817 (E_RNA) where: Base-Base interactions energy: -376.571 where: short stacking energy: -135.602 Base-Backbone interact. energy: 1.391 local terms energy: -126.905455 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -513.327693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.327693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.888595 (E_RNA) where: Base-Base interactions energy: -381.760 where: short stacking energy: -138.398 Base-Backbone interact. energy: 0.800 local terms energy: -133.929103 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -40.833 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: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -459.532959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.532959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.554635 (E_RNA) where: Base-Base interactions energy: -351.564 where: short stacking energy: -134.365 Base-Backbone interact. energy: -0.205 local terms energy: -108.785554 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -30.928 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: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -606.943286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.943286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.020793 (E_RNA) where: Base-Base interactions energy: -436.600 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.001 local terms energy: -170.489127 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -597.843692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.843692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.879984 (E_RNA) where: Base-Base interactions energy: -443.313 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.001 local terms energy: -154.566443 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -593.645051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.645051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.948050 (E_RNA) where: Base-Base interactions energy: -442.722 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.001 local terms energy: -151.224824 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -585.948649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.948649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.378551 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.122 local terms energy: -158.050763 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -580.443559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.443559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.841057 (E_RNA) where: Base-Base interactions energy: -425.336 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.042 local terms energy: -155.463196 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -573.473294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.473294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.455296 (E_RNA) where: Base-Base interactions energy: -419.681 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.074 local terms energy: -154.700219 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.559 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: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -520.836272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.836272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.238838 (E_RNA) where: Base-Base interactions energy: -390.427 where: short stacking energy: -139.007 Base-Backbone interact. energy: -1.044 local terms energy: -131.768660 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -495.831426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.831426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.966512 (E_RNA) where: Base-Base interactions energy: -372.392 where: short stacking energy: -134.306 Base-Backbone interact. energy: 0.639 local terms energy: -126.213495 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -483.356394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.356394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.756175 (E_RNA) where: Base-Base interactions energy: -371.000 where: short stacking energy: -125.536 Base-Backbone interact. energy: 2.290 local terms energy: -118.045448 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -481.278275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.278275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.494171 (E_RNA) where: Base-Base interactions energy: -364.164 where: short stacking energy: -138.143 Base-Backbone interact. energy: 0.000 local terms energy: -122.330712 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -609.481662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.481662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.726809 (E_RNA) where: Base-Base interactions energy: -439.199 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.001 local terms energy: -170.667258 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -53.389 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -604.961510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.961510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.241166 (E_RNA) where: Base-Base interactions energy: -435.322 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.000 local terms energy: -169.918494 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -593.229668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.229668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.353381 (E_RNA) where: Base-Base interactions energy: -427.800 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.003 local terms energy: -166.550814 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -585.020240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.020240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.135846 (E_RNA) where: Base-Base interactions energy: -434.611 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.033 local terms energy: -150.491568 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -576.948721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.948721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.219566 (E_RNA) where: Base-Base interactions energy: -418.090 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.000 local terms energy: -159.279905 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -578.029750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.029750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.739886 (E_RNA) where: Base-Base interactions energy: -416.416 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.003 local terms energy: -162.321607 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -542.085151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.085151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.709011 (E_RNA) where: Base-Base interactions energy: -399.402 where: short stacking energy: -145.014 Base-Backbone interact. energy: 0.493 local terms energy: -143.800200 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -523.050628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.050628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.185525 (E_RNA) where: Base-Base interactions energy: -395.472 where: short stacking energy: -139.585 Base-Backbone interact. energy: 0.005 local terms energy: -128.719032 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -499.297972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.297972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.845396 (E_RNA) where: Base-Base interactions energy: -369.257 where: short stacking energy: -135.172 Base-Backbone interact. energy: -0.141 local terms energy: -133.447539 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -489.123539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.123539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.441350 (E_RNA) where: Base-Base interactions energy: -367.869 where: short stacking energy: -130.862 Base-Backbone interact. energy: -0.074 local terms energy: -122.824338 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -605.791063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.791063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114798 (E_RNA) where: Base-Base interactions energy: -444.605 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.005 local terms energy: -163.291480 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -607.774256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.774256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.989837 (E_RNA) where: Base-Base interactions energy: -444.914 where: short stacking energy: -175.037 Base-Backbone interact. energy: -0.000 local terms energy: -163.075607 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.544 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: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -589.582726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.582726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.836944 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.001 local terms energy: -154.085665 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.251 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: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -580.805790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.805790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.094031 (E_RNA) where: Base-Base interactions energy: -420.349 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.002 local terms energy: -160.743469 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -580.205003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.205003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.454918 (E_RNA) where: Base-Base interactions energy: -430.891 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.292 local terms energy: -151.051586 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -578.912655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.912655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.228185 (E_RNA) where: Base-Base interactions energy: -432.507 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.003 local terms energy: -146.717718 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -530.836342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.836342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.976801 (E_RNA) where: Base-Base interactions energy: -389.004 where: short stacking energy: -146.525 Base-Backbone interact. energy: 0.123 local terms energy: -144.096229 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 2.140 (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: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -521.837922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.837922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.357326 (E_RNA) where: Base-Base interactions energy: -386.051 where: short stacking energy: -140.645 Base-Backbone interact. energy: -0.515 local terms energy: -138.791301 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 3.519 (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: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -486.364679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.364679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.530502 (E_RNA) where: Base-Base interactions energy: -369.769 where: short stacking energy: -132.549 Base-Backbone interact. energy: 1.898 local terms energy: -122.659509 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -475.834255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.834255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.912820 (E_RNA) where: Base-Base interactions energy: -357.626 where: short stacking energy: -120.525 Base-Backbone interact. energy: -0.366 local terms energy: -120.064115 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -605.292762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.292762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.536932 (E_RNA) where: Base-Base interactions energy: -440.736 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.003 local terms energy: -164.798212 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -592.989656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.989656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.238903 (E_RNA) where: Base-Base interactions energy: -432.811 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.208 local terms energy: -160.220170 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -593.399554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.399554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.957144 (E_RNA) where: Base-Base interactions energy: -438.712 where: short stacking energy: -170.990 Base-Backbone interact. energy: -0.018 local terms energy: -155.227764 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -49.069 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: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -585.282424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.282424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.444879 (E_RNA) where: Base-Base interactions energy: -429.696 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.001 local terms energy: -155.748648 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -49.482 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: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -585.201123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.201123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.531902 (E_RNA) where: Base-Base interactions energy: -442.863 where: short stacking energy: -166.452 Base-Backbone interact. energy: -0.002 local terms energy: -143.570260 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -574.791127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.791127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.092154 (E_RNA) where: Base-Base interactions energy: -421.894 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.002 local terms energy: -153.195826 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -48.517 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: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -514.732492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.732492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.229065 (E_RNA) where: Base-Base interactions energy: -385.177 where: short stacking energy: -144.170 Base-Backbone interact. energy: 0.159 local terms energy: -133.210906 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 3.497 (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: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -520.013633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.013633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.653293 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -140.000 Base-Backbone interact. energy: 3.456 local terms energy: -142.153169 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -40.243 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: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -475.616436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.616436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.482320 (E_RNA) where: Base-Base interactions energy: -364.707 where: short stacking energy: -132.625 Base-Backbone interact. energy: -0.179 local terms energy: -114.875476 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -467.892780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.892780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.196940 (E_RNA) where: Base-Base interactions energy: -344.374 where: short stacking energy: -120.439 Base-Backbone interact. energy: -0.232 local terms energy: -126.590326 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -602.504932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.504932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.029181 (E_RNA) where: Base-Base interactions energy: -440.812 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.001 local terms energy: -162.216307 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -600.802756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.802756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.015785 (E_RNA) where: Base-Base interactions energy: -439.853 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.002 local terms energy: -161.589858 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -53.109 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -593.024779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.024779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.384266 (E_RNA) where: Base-Base interactions energy: -440.594 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.002 local terms energy: -152.788800 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -50.150 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: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -582.636783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.636783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.752706 (E_RNA) where: Base-Base interactions energy: -432.631 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.001 local terms energy: -150.431465 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -586.984447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.984447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.175754 (E_RNA) where: Base-Base interactions energy: -432.991 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.002 local terms energy: -157.411126 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -571.077640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.077640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.801126 (E_RNA) where: Base-Base interactions energy: -423.371 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.001 local terms energy: -148.428682 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -511.484360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.484360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.627491 (E_RNA) where: Base-Base interactions energy: -376.134 where: short stacking energy: -140.357 Base-Backbone interact. energy: -1.815 local terms energy: -136.678945 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -520.223870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.223870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.439453 (E_RNA) where: Base-Base interactions energy: -388.451 where: short stacking energy: -142.447 Base-Backbone interact. energy: 0.355 local terms energy: -133.343128 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -38.564 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: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -469.737226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.737226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.101425 (E_RNA) where: Base-Base interactions energy: -352.309 where: short stacking energy: -124.687 Base-Backbone interact. energy: -0.266 local terms energy: -120.628916 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -460.486580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.486580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.622575 (E_RNA) where: Base-Base interactions energy: -348.353 where: short stacking energy: -127.459 Base-Backbone interact. energy: -0.503 local terms energy: -115.766163 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -601.225174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.225174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.403725 (E_RNA) where: Base-Base interactions energy: -438.933 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.123 local terms energy: -163.358866 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -600.137737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.137737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.444322 (E_RNA) where: Base-Base interactions energy: -447.067 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.001 local terms energy: -154.071742 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -594.809005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.809005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.915100 (E_RNA) where: Base-Base interactions energy: -431.558 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.001 local terms energy: -163.356176 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.096 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: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -586.736735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.736735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.875907 (E_RNA) where: Base-Base interactions energy: -426.510 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.001 local terms energy: -160.365148 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -51.261 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: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -581.339104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.339104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.974179 (E_RNA) where: Base-Base interactions energy: -427.435 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.049 local terms energy: -154.489386 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -562.614624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.614624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.957706 (E_RNA) where: Base-Base interactions energy: -415.619 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.001 local terms energy: -147.337453 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -526.573804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.573804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.242185 (E_RNA) where: Base-Base interactions energy: -396.579 where: short stacking energy: -147.163 Base-Backbone interact. energy: 1.977 local terms energy: -132.828982 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -524.383721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.383721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.300242 (E_RNA) where: Base-Base interactions energy: -391.167 where: short stacking energy: -140.770 Base-Backbone interact. energy: -0.517 local terms energy: -134.615983 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -466.798114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.798114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.798855 (E_RNA) where: Base-Base interactions energy: -353.617 where: short stacking energy: -126.901 Base-Backbone interact. energy: -1.529 local terms energy: -112.652409 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -8.587 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -471.037425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.037425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.685955 (E_RNA) where: Base-Base interactions energy: -355.425 where: short stacking energy: -122.599 Base-Backbone interact. energy: -0.311 local terms energy: -120.949418 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -603.186783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.186783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.462786 (E_RNA) where: Base-Base interactions energy: -448.599 where: short stacking energy: -170.523 Base-Backbone interact. energy: 1.652 local terms energy: -160.348911 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.833 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -602.585302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.585302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.851472 (E_RNA) where: Base-Base interactions energy: -439.099 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.127 local terms energy: -163.625451 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -591.749397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.749397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.891597 (E_RNA) where: Base-Base interactions energy: -431.577 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.002 local terms energy: -160.312779 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -50.828 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: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -579.924007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.924007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.001098 (E_RNA) where: Base-Base interactions energy: -424.501 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.018 local terms energy: -155.482374 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -589.852937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.852937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.158831 (E_RNA) where: Base-Base interactions energy: -448.553 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.042 local terms energy: -141.563834 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -581.219612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.219612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.654005 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.001 local terms energy: -151.244574 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -516.072123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.072123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.986235 (E_RNA) where: Base-Base interactions energy: -399.167 where: short stacking energy: -152.142 Base-Backbone interact. energy: 0.320 local terms energy: -118.367750 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -12.118 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -508.671890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.671890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.673316 (E_RNA) where: Base-Base interactions energy: -374.840 where: short stacking energy: -139.939 Base-Backbone interact. energy: 0.158 local terms energy: -135.992051 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -467.344660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.344660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.925580 (E_RNA) where: Base-Base interactions energy: -356.342 where: short stacking energy: -127.713 Base-Backbone interact. energy: 0.292 local terms energy: -115.875203 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -477.785155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.785155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.820375 (E_RNA) where: Base-Base interactions energy: -358.991 where: short stacking energy: -123.164 Base-Backbone interact. energy: 0.822 local terms energy: -125.650854 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 6.035 (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: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -610.005299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.005299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.070384 (E_RNA) where: Base-Base interactions energy: -450.094 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.002 local terms energy: -159.974859 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -594.071770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.071770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.258792 (E_RNA) where: Base-Base interactions energy: -435.028 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.001 local terms energy: -160.225170 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -593.995631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.995631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.221403 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.006 local terms energy: -159.675157 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -586.003535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.003535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.264375 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.002 local terms energy: -156.784718 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -50.449 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: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -577.351486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.351486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.555800 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.002 local terms energy: -155.649465 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -578.851680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.851680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.159025 (E_RNA) where: Base-Base interactions energy: -430.559 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.001 local terms energy: -148.598961 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -536.892508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.892508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.476856 (E_RNA) where: Base-Base interactions energy: -395.823 where: short stacking energy: -150.509 Base-Backbone interact. energy: 1.670 local terms energy: -144.323352 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -44.070 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -533.134855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.134855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.812864 (E_RNA) where: Base-Base interactions energy: -399.355 where: short stacking energy: -145.580 Base-Backbone interact. energy: 0.305 local terms energy: -138.762523 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -40.048 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: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -492.540743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.540743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.051485 (E_RNA) where: Base-Base interactions energy: -374.665 where: short stacking energy: -135.853 Base-Backbone interact. energy: -0.712 local terms energy: -123.674897 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -460.406181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.406181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.878463 (E_RNA) where: Base-Base interactions energy: -345.413 where: short stacking energy: -126.196 Base-Backbone interact. energy: 1.334 local terms energy: -120.800117 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 4.472 (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: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -607.113212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.113212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.457404 (E_RNA) where: Base-Base interactions energy: -448.810 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.016 local terms energy: -158.630702 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -51.508 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: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -597.348489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.348489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.522976 (E_RNA) where: Base-Base interactions energy: -432.221 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.002 local terms energy: -165.299538 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -590.319937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.319937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.654926 (E_RNA) where: Base-Base interactions energy: -435.004 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.001 local terms energy: -161.047695 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.398 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -582.593865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.593865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.128167 (E_RNA) where: Base-Base interactions energy: -426.758 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.001 local terms energy: -156.369458 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -49.624 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: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -575.069291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.069291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.471452 (E_RNA) where: Base-Base interactions energy: -423.556 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.001 local terms energy: -151.914069 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -48.022 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: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -577.391608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.391608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.782451 (E_RNA) where: Base-Base interactions energy: -426.278 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.005 local terms energy: -151.499303 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -49.233 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: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -530.728329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.728329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.979295 (E_RNA) where: Base-Base interactions energy: -390.850 where: short stacking energy: -145.915 Base-Backbone interact. energy: -0.959 local terms energy: -140.170384 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -519.882682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.882682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.096612 (E_RNA) where: Base-Base interactions energy: -384.742 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.741 local terms energy: -136.786831 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -500.214305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.214305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.213847 (E_RNA) where: Base-Base interactions energy: -383.709 where: short stacking energy: -138.182 Base-Backbone interact. energy: 3.372 local terms energy: -120.876826 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -448.155499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.155499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.758317 (E_RNA) where: Base-Base interactions energy: -341.104 where: short stacking energy: -126.340 Base-Backbone interact. energy: 0.430 local terms energy: -112.084853 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -603.254840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.254840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.309058 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.001 local terms energy: -162.095670 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -607.364573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.364573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.472437 (E_RNA) where: Base-Base interactions energy: -443.310 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.001 local terms energy: -164.161240 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -597.342990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.342990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.459194 (E_RNA) where: Base-Base interactions energy: -427.634 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.292 local terms energy: -169.533674 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -585.828469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.828469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.570460 (E_RNA) where: Base-Base interactions energy: -433.564 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.002 local terms energy: -153.788296 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -571.394705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.394705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.780772 (E_RNA) where: Base-Base interactions energy: -429.538 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.002 local terms energy: -142.240825 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -47.870 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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -571.915289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.915289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.978542 (E_RNA) where: Base-Base interactions energy: -415.237 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.018 local terms energy: -156.723908 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -50.088 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: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -506.655842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.655842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.061299 (E_RNA) where: Base-Base interactions energy: -373.151 where: short stacking energy: -130.627 Base-Backbone interact. energy: 1.370 local terms energy: -137.280355 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -505.979343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.979343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.652933 (E_RNA) where: Base-Base interactions energy: -377.080 where: short stacking energy: -134.786 Base-Backbone interact. energy: 2.374 local terms energy: -134.313753 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -497.265736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.265736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.229095 (E_RNA) where: Base-Base interactions energy: -388.504 where: short stacking energy: -146.468 Base-Backbone interact. energy: 9.773 local terms energy: -119.497856 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -483.598939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.598939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.498676 (E_RNA) where: Base-Base interactions energy: -356.150 where: short stacking energy: -123.699 Base-Backbone interact. energy: -0.440 local terms energy: -131.908754 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -598.829242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.829242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.146919 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.042 local terms energy: -160.665767 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -598.129202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.129202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.337665 (E_RNA) where: Base-Base interactions energy: -431.969 where: short stacking energy: -165.135 Base-Backbone interact. energy: 0.398 local terms energy: -166.767310 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -585.114043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.114043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.352235 (E_RNA) where: Base-Base interactions energy: -427.964 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.004 local terms energy: -157.383974 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -583.275539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.275539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.359977 (E_RNA) where: Base-Base interactions energy: -421.687 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.001 local terms energy: -161.672112 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -581.144025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.144025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.268964 (E_RNA) where: Base-Base interactions energy: -427.275 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.300 local terms energy: -153.694501 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -50.237 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: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -566.197723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.197723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.446302 (E_RNA) where: Base-Base interactions energy: -418.932 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.092 local terms energy: -147.421418 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -47.021 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: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -517.733751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.733751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.087605 (E_RNA) where: Base-Base interactions energy: -385.780 where: short stacking energy: -146.978 Base-Backbone interact. energy: -0.320 local terms energy: -132.987353 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -495.101546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.101546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.699313 (E_RNA) where: Base-Base interactions energy: -369.618 where: short stacking energy: -135.756 Base-Backbone interact. energy: -1.580 local terms energy: -128.500674 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -482.691942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.691942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.535881 (E_RNA) where: Base-Base interactions energy: -355.281 where: short stacking energy: -128.585 Base-Backbone interact. energy: -0.271 local terms energy: -130.198251 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 2.844 (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: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -478.485428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.485428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.189685 (E_RNA) where: Base-Base interactions energy: -356.895 where: short stacking energy: -129.590 Base-Backbone interact. energy: 0.746 local terms energy: -127.040567 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -598.552435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.552435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.156240 (E_RNA) where: Base-Base interactions energy: -440.387 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.008 local terms energy: -160.213737 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -604.458414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.458414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.640925 (E_RNA) where: Base-Base interactions energy: -439.299 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.003 local terms energy: -165.338485 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -591.375630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.375630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.696632 (E_RNA) where: Base-Base interactions energy: -427.436 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.211 local terms energy: -164.245439 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -586.356861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.356861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.548220 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.001 local terms energy: -157.780053 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -23.563 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: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -580.235690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.235690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.469719 (E_RNA) where: Base-Base interactions energy: -432.178 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.003 local terms energy: -148.289231 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -48.841 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: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -582.271223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.271223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.421055 (E_RNA) where: Base-Base interactions energy: -431.130 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.042 local terms energy: -151.249637 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -514.320014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.320014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.455749 (E_RNA) where: Base-Base interactions energy: -386.106 where: short stacking energy: -142.737 Base-Backbone interact. energy: -0.347 local terms energy: -130.002740 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -482.830123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.830123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.705514 (E_RNA) where: Base-Base interactions energy: -358.936 where: short stacking energy: -124.296 Base-Backbone interact. energy: -0.354 local terms energy: -125.415704 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -495.070031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.070031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.150563 (E_RNA) where: Base-Base interactions energy: -368.602 where: short stacking energy: -132.387 Base-Backbone interact. energy: 0.529 local terms energy: -130.078188 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -468.767729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.767729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.999698 (E_RNA) where: Base-Base interactions energy: -357.841 where: short stacking energy: -124.338 Base-Backbone interact. energy: 1.554 local terms energy: -114.489899 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -600.814208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.814208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.148638 (E_RNA) where: Base-Base interactions energy: -445.544 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.002 local terms energy: -157.120772 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -598.433645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.433645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.565190 (E_RNA) where: Base-Base interactions energy: -443.525 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.000 local terms energy: -155.451515 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -575.676910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.676910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.809641 (E_RNA) where: Base-Base interactions energy: -429.936 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.008 local terms energy: -145.866361 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -47.356 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: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -590.031656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.031656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.393685 (E_RNA) where: Base-Base interactions energy: -427.177 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.007 local terms energy: -163.210536 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -586.372909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.372909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.522564 (E_RNA) where: Base-Base interactions energy: -424.783 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.001 local terms energy: -161.738330 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -573.676867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.676867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174991 (E_RNA) where: Base-Base interactions energy: -416.724 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.012 local terms energy: -157.439514 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -51.056 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: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -522.410083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.410083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.956348 (E_RNA) where: Base-Base interactions energy: -388.620 where: short stacking energy: -137.426 Base-Backbone interact. energy: 0.094 local terms energy: -134.430126 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -35.410 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: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -497.379280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.379280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.558128 (E_RNA) where: Base-Base interactions energy: -368.385 where: short stacking energy: -131.984 Base-Backbone interact. energy: 1.251 local terms energy: -133.424728 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -469.782821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.782821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.540947 (E_RNA) where: Base-Base interactions energy: -340.562 where: short stacking energy: -118.720 Base-Backbone interact. energy: 0.171 local terms energy: -132.150182 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -486.477307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.477307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.591461 (E_RNA) where: Base-Base interactions energy: -367.206 where: short stacking energy: -132.179 Base-Backbone interact. energy: 0.452 local terms energy: -130.996194 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -602.433896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.433896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.562300 (E_RNA) where: Base-Base interactions energy: -446.740 where: short stacking energy: -171.313 Base-Backbone interact. energy: -0.321 local terms energy: -156.206200 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -590.586647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.741753 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -165.132 Base-Backbone interact. energy: 0.058 local terms energy: -166.648106 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -578.947937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.153209 (E_RNA) where: Base-Base interactions energy: -427.970 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.001 local terms energy: -152.291636 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.205 (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: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -590.857936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.857936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.261668 (E_RNA) where: Base-Base interactions energy: -438.454 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.002 local terms energy: -152.806303 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.453 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: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -590.600841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.600841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.021834 (E_RNA) where: Base-Base interactions energy: -433.073 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.006 local terms energy: -157.942731 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -51.351 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: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -577.870302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.870302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.141052 (E_RNA) where: Base-Base interactions energy: -423.674 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.001 local terms energy: -154.465668 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -501.542099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.542099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.328498 (E_RNA) where: Base-Base interactions energy: -372.359 where: short stacking energy: -133.375 Base-Backbone interact. energy: 1.068 local terms energy: -134.037309 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -494.889698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.889698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.532147 (E_RNA) where: Base-Base interactions energy: -370.420 where: short stacking energy: -133.801 Base-Backbone interact. energy: 1.603 local terms energy: -126.715152 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -511.713972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.713972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.062291 (E_RNA) where: Base-Base interactions energy: -388.965 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.743 local terms energy: -129.353688 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -502.525628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.525628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.416518 (E_RNA) where: Base-Base interactions energy: -380.545 where: short stacking energy: -132.913 Base-Backbone interact. energy: 1.661 local terms energy: -125.533142 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -602.106521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.106521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.299338 (E_RNA) where: Base-Base interactions energy: -444.417 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.002 local terms energy: -158.400096 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -597.459273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.459273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.564343 (E_RNA) where: Base-Base interactions energy: -440.117 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.001 local terms energy: -157.446431 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.913 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: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -594.926366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.025721 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.001 local terms energy: -164.827123 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -594.214367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.214367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.442306 (E_RNA) where: Base-Base interactions energy: -434.458 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.001 local terms energy: -159.983407 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -594.466149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.466149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.657327 (E_RNA) where: Base-Base interactions energy: -427.574 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.002 local terms energy: -167.080934 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -578.072410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.072410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.531333 (E_RNA) where: Base-Base interactions energy: -430.210 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.006 local terms energy: -148.315167 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -505.639642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.639642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.985285 (E_RNA) where: Base-Base interactions energy: -372.851 where: short stacking energy: -128.460 Base-Backbone interact. energy: 1.804 local terms energy: -135.938692 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -499.403261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.403261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.220100 (E_RNA) where: Base-Base interactions energy: -375.970 where: short stacking energy: -131.144 Base-Backbone interact. energy: -1.004 local terms energy: -124.246109 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -501.009219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.009219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.016207 (E_RNA) where: Base-Base interactions energy: -386.114 where: short stacking energy: -140.759 Base-Backbone interact. energy: 1.236 local terms energy: -119.138563 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -495.216008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.216008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.947080 (E_RNA) where: Base-Base interactions energy: -377.353 where: short stacking energy: -138.994 Base-Backbone interact. energy: 2.171 local terms energy: -122.915821 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 1.731 (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: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -603.221914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.221914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.594818 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.001 local terms energy: -173.634194 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -52.027 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: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -584.991063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.991063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.791373 (E_RNA) where: Base-Base interactions energy: -428.804 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.002 local terms energy: -157.388185 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -593.939455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.939455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.040086 (E_RNA) where: Base-Base interactions energy: -437.018 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.042 local terms energy: -156.980051 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -48.745 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: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -586.841818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.841818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.971429 (E_RNA) where: Base-Base interactions energy: -440.450 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.003 local terms energy: -146.540115 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.130 (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: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -581.960669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.960669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.227479 (E_RNA) where: Base-Base interactions energy: -426.307 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.000 local terms energy: -155.920058 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -558.855211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.855211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.128089 (E_RNA) where: Base-Base interactions energy: -420.458 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.001 local terms energy: -139.668631 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -518.528123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.528123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.429648 (E_RNA) where: Base-Base interactions energy: -385.991 where: short stacking energy: -138.895 Base-Backbone interact. energy: -0.473 local terms energy: -132.965343 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -38.719 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: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -487.949797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.949797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.758894 (E_RNA) where: Base-Base interactions energy: -375.222 where: short stacking energy: -142.842 Base-Backbone interact. energy: 0.626 local terms energy: -117.163083 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -503.546899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.546899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.738391 (E_RNA) where: Base-Base interactions energy: -371.798 where: short stacking energy: -141.851 Base-Backbone interact. energy: -1.661 local terms energy: -131.279413 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -470.547419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.547419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.745172 (E_RNA) where: Base-Base interactions energy: -351.338 where: short stacking energy: -119.592 Base-Backbone interact. energy: -0.380 local terms energy: -121.027199 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -607.816475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.816475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.874203 (E_RNA) where: Base-Base interactions energy: -442.190 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.000 local terms energy: -165.683554 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -51.429 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: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -598.970611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.970611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.276540 (E_RNA) where: Base-Base interactions energy: -439.168 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.001 local terms energy: -160.107473 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -585.426369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.426369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.668612 (E_RNA) where: Base-Base interactions energy: -430.468 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.001 local terms energy: -155.199927 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -48.276 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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -579.964999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.964999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.488070 (E_RNA) where: Base-Base interactions energy: -429.789 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.003 local terms energy: -150.920130 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -573.309136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.309136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.712841 (E_RNA) where: Base-Base interactions energy: -420.217 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.001 local terms energy: -153.494250 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -566.315409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.315409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.692591 (E_RNA) where: Base-Base interactions energy: -407.792 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.167 local terms energy: -158.733308 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -48.322 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: 141 Temperature: 1.200000 Total energy: -523.562938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.562938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.725477 (E_RNA) where: Base-Base interactions energy: -397.016 where: short stacking energy: -141.530 Base-Backbone interact. energy: 0.686 local terms energy: -128.395029 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -511.953272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.953272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.507057 (E_RNA) where: Base-Base interactions energy: -385.688 where: short stacking energy: -140.967 Base-Backbone interact. energy: -0.231 local terms energy: -130.673847 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -500.115416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.115416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.107237 (E_RNA) where: Base-Base interactions energy: -373.831 where: short stacking energy: -134.566 Base-Backbone interact. energy: 1.474 local terms energy: -129.749790 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -488.115901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.115901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.293303 (E_RNA) where: Base-Base interactions energy: -365.198 where: short stacking energy: -135.182 Base-Backbone interact. energy: -0.931 local terms energy: -127.164809 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -611.811578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.811578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.005502 (E_RNA) where: Base-Base interactions energy: -440.243 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.000 local terms energy: -171.762012 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -52.231 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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -598.918077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.918077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.187970 (E_RNA) where: Base-Base interactions energy: -425.642 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.004 local terms energy: -173.541946 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -48.024 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: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -581.339115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.339115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.608551 (E_RNA) where: Base-Base interactions energy: -429.742 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.010 local terms energy: -151.857477 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -580.122108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.122108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.275477 (E_RNA) where: Base-Base interactions energy: -429.619 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.005 local terms energy: -150.650968 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -46.895 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: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -573.138464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.138464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.375458 (E_RNA) where: Base-Base interactions energy: -411.216 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.415 local terms energy: -161.744232 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -51.189 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: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -587.734102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.734102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.776680 (E_RNA) where: Base-Base interactions energy: -431.181 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.002 local terms energy: -156.593925 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -51.561 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: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -530.543653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.543653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.181497 (E_RNA) where: Base-Base interactions energy: -395.831 where: short stacking energy: -143.451 Base-Backbone interact. energy: 1.372 local terms energy: -139.651307 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.930 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -516.906062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.906062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.506686 (E_RNA) where: Base-Base interactions energy: -380.890 where: short stacking energy: -141.532 Base-Backbone interact. energy: -0.338 local terms energy: -136.278064 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -36.300 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: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -490.560358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.560358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.092940 (E_RNA) where: Base-Base interactions energy: -365.941 where: short stacking energy: -130.150 Base-Backbone interact. energy: -0.565 local terms energy: -128.587190 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -485.568385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.568385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.624228 (E_RNA) where: Base-Base interactions energy: -355.170 where: short stacking energy: -136.716 Base-Backbone interact. energy: 0.759 local terms energy: -134.213107 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -40.408 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: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -609.765368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.765368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.954649 (E_RNA) where: Base-Base interactions energy: -444.358 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.004 local terms energy: -165.592849 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -50.124 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: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -602.527102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.527102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.834289 (E_RNA) where: Base-Base interactions energy: -433.840 where: short stacking energy: -165.357 Base-Backbone interact. energy: -0.001 local terms energy: -168.993704 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -50.851 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: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -585.757718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.757718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.090804 (E_RNA) where: Base-Base interactions energy: -419.134 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.005 local terms energy: -166.952493 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -588.414795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.414795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.974746 (E_RNA) where: Base-Base interactions energy: -433.464 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.002 local terms energy: -155.559194 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.560 (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: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -568.045277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.045277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.215921 (E_RNA) where: Base-Base interactions energy: -417.437 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.007 local terms energy: -150.771787 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.629 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: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -587.750284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.750284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.114302 (E_RNA) where: Base-Base interactions energy: -430.830 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.000 local terms energy: -157.734797 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -504.916985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.916985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.353364 (E_RNA) where: Base-Base interactions energy: -378.259 where: short stacking energy: -138.758 Base-Backbone interact. energy: -1.088 local terms energy: -131.429728 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -513.652845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.652845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.468688 (E_RNA) where: Base-Base interactions energy: -390.315 where: short stacking energy: -137.667 Base-Backbone interact. energy: -1.592 local terms energy: -123.561598 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -497.046129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.046129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.729457 (E_RNA) where: Base-Base interactions energy: -360.919 where: short stacking energy: -130.833 Base-Backbone interact. energy: -0.752 local terms energy: -137.057757 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -488.953790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.953790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.334194 (E_RNA) where: Base-Base interactions energy: -371.893 where: short stacking energy: -134.794 Base-Backbone interact. energy: -0.330 local terms energy: -121.110891 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 4.380 (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: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -607.681775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.681775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.809056 (E_RNA) where: Base-Base interactions energy: -437.433 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.032 local terms energy: -170.343831 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -51.254 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: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -607.603267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.603267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.196149 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.122 local terms energy: -171.276538 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -592.139665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.139665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.635339 (E_RNA) where: Base-Base interactions energy: -431.217 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.049 local terms energy: -161.369924 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -50.175 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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -598.838590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.838590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.292407 (E_RNA) where: Base-Base interactions energy: -442.261 where: short stacking energy: -170.026 Base-Backbone interact. energy: 0.272 local terms energy: -159.986350 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -577.847337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.847337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.530350 (E_RNA) where: Base-Base interactions energy: -426.096 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.006 local terms energy: -152.428308 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -573.542175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.542175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.823887 (E_RNA) where: Base-Base interactions energy: -417.715 where: short stacking energy: -154.784 Base-Backbone interact. energy: -0.003 local terms energy: -156.105746 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -49.551 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: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -526.697759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.697759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.095763 (E_RNA) where: Base-Base interactions energy: -397.096 where: short stacking energy: -146.443 Base-Backbone interact. energy: -1.025 local terms energy: -132.263110 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -509.300967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.300967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.824991 (E_RNA) where: Base-Base interactions energy: -379.322 where: short stacking energy: -135.930 Base-Backbone interact. energy: 1.778 local terms energy: -133.281442 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -487.326880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.326880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.036098 (E_RNA) where: Base-Base interactions energy: -369.433 where: short stacking energy: -137.031 Base-Backbone interact. energy: -0.482 local terms energy: -120.120954 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -489.460908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.460908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.236390 (E_RNA) where: Base-Base interactions energy: -373.665 where: short stacking energy: -136.422 Base-Backbone interact. energy: -1.482 local terms energy: -121.089072 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -607.850838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.850838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.059324 (E_RNA) where: Base-Base interactions energy: -434.254 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.401 local terms energy: -173.403999 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -594.498000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.498000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.598803 (E_RNA) where: Base-Base interactions energy: -439.015 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.002 local terms energy: -157.056744 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.101 (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: 145 Temperature: 1.000000 Total energy: -592.765735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.765735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.129086 (E_RNA) where: Base-Base interactions energy: -436.424 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.006 local terms energy: -156.698325 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -49.949 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: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -590.975274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.975274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.248944 (E_RNA) where: Base-Base interactions energy: -433.228 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.244 local terms energy: -157.776435 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -575.394494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.394494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.783740 (E_RNA) where: Base-Base interactions energy: -433.864 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.001 local terms energy: -143.125565 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -578.709442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.709442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.895838 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.001 local terms energy: -154.272526 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -49.395 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -521.530484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.530484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.498234 (E_RNA) where: Base-Base interactions energy: -401.253 where: short stacking energy: -142.520 Base-Backbone interact. energy: -0.479 local terms energy: -127.298749 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -506.189778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.189778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.987656 (E_RNA) where: Base-Base interactions energy: -370.613 where: short stacking energy: -142.888 Base-Backbone interact. energy: 0.276 local terms energy: -137.650861 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -485.626704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.626704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.399628 (E_RNA) where: Base-Base interactions energy: -363.002 where: short stacking energy: -138.670 Base-Backbone interact. energy: -1.184 local terms energy: -124.212904 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -35.665 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: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -499.242889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.242889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.111801 (E_RNA) where: Base-Base interactions energy: -364.217 where: short stacking energy: -132.752 Base-Backbone interact. energy: -0.117 local terms energy: -136.777335 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -602.229143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.229143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.515752 (E_RNA) where: Base-Base interactions energy: -439.088 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.001 local terms energy: -163.426429 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -601.342533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.342533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.530781 (E_RNA) where: Base-Base interactions energy: -434.773 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.001 local terms energy: -168.331474 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -596.070559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.070559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.510242 (E_RNA) where: Base-Base interactions energy: -430.947 where: short stacking energy: -160.259 Base-Backbone interact. energy: 1.138 local terms energy: -166.703870 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -585.495150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.495150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.840060 (E_RNA) where: Base-Base interactions energy: -435.219 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.002 local terms energy: -150.619884 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -48.528 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: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -582.610097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.610097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.761317 (E_RNA) where: Base-Base interactions energy: -426.923 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.012 local terms energy: -155.826956 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -574.658815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.658815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.159570 (E_RNA) where: Base-Base interactions energy: -426.206 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.003 local terms energy: -148.979516 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -518.754314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.754314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.087822 (E_RNA) where: Base-Base interactions energy: -381.013 where: short stacking energy: -139.033 Base-Backbone interact. energy: 0.093 local terms energy: -143.167868 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -493.408269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.408269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.775343 (E_RNA) where: Base-Base interactions energy: -367.579 where: short stacking energy: -134.465 Base-Backbone interact. energy: -0.577 local terms energy: -126.619481 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -518.510060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.510060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.731723 (E_RNA) where: Base-Base interactions energy: -382.289 where: short stacking energy: -138.948 Base-Backbone interact. energy: 4.164 local terms energy: -141.606517 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -489.216138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.216138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.710417 (E_RNA) where: Base-Base interactions energy: -366.579 where: short stacking energy: -134.238 Base-Backbone interact. energy: 1.064 local terms energy: -125.194755 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -603.059139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.059139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.287591 (E_RNA) where: Base-Base interactions energy: -437.735 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.006 local terms energy: -165.729173 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -605.977485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.977485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.107389 (E_RNA) where: Base-Base interactions energy: -447.435 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.241 local terms energy: -159.320663 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -587.320919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.320919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120221 (E_RNA) where: Base-Base interactions energy: -434.179 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.104 local terms energy: -153.837234 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -46.335 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: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -586.600770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.600770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.907462 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.000 local terms energy: -158.745987 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -579.522734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.522734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.023212 (E_RNA) where: Base-Base interactions energy: -432.934 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.002 local terms energy: -147.087583 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -49.767 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: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -578.894118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.894118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.714511 (E_RNA) where: Base-Base interactions energy: -424.879 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.239 local terms energy: -155.557323 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -513.107060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.107060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.109195 (E_RNA) where: Base-Base interactions energy: -383.049 where: short stacking energy: -140.587 Base-Backbone interact. energy: -0.302 local terms energy: -133.931737 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -522.088816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.088816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.322188 (E_RNA) where: Base-Base interactions energy: -384.586 where: short stacking energy: -141.703 Base-Backbone interact. energy: -0.353 local terms energy: -138.383707 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -40.330 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: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -500.895187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.895187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.344005 (E_RNA) where: Base-Base interactions energy: -372.042 where: short stacking energy: -133.499 Base-Backbone interact. energy: -0.964 local terms energy: -131.338354 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 3.449 (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: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -486.271863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.271863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.606721 (E_RNA) where: Base-Base interactions energy: -366.020 where: short stacking energy: -138.606 Base-Backbone interact. energy: 0.858 local terms energy: -127.444858 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -613.576921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.576921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.671425 (E_RNA) where: Base-Base interactions energy: -442.370 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.163 local terms energy: -171.138027 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -598.690618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.690618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.868084 (E_RNA) where: Base-Base interactions energy: -438.475 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.002 local terms energy: -160.684882 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -601.089408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.089408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.242485 (E_RNA) where: Base-Base interactions energy: -432.759 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.239 local terms energy: -168.244985 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -586.870779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.870779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.925328 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.001 local terms energy: -151.494054 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.055 (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: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -574.988890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.988890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.148944 (E_RNA) where: Base-Base interactions energy: -418.446 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.002 local terms energy: -156.701588 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -47.414 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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -571.351550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.351550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.792446 (E_RNA) where: Base-Base interactions energy: -429.133 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.360 local terms energy: -145.129341 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.830 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -504.776364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.776364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.960352 (E_RNA) where: Base-Base interactions energy: -385.584 where: short stacking energy: -137.290 Base-Backbone interact. energy: -0.031 local terms energy: -124.345384 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -508.658668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.658668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.423980 (E_RNA) where: Base-Base interactions energy: -387.422 where: short stacking energy: -144.098 Base-Backbone interact. energy: -1.218 local terms energy: -131.609623 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.825 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -500.566720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.566720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.169875 (E_RNA) where: Base-Base interactions energy: -380.625 where: short stacking energy: -131.627 Base-Backbone interact. energy: 2.389 local terms energy: -123.933640 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -31.872 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -484.145373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.145373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.373743 (E_RNA) where: Base-Base interactions energy: -368.893 where: short stacking energy: -130.366 Base-Backbone interact. energy: 0.497 local terms energy: -116.977974 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -611.303693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.303693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.423813 (E_RNA) where: Base-Base interactions energy: -442.768 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.000 local terms energy: -168.655322 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -602.532861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.532861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.672737 (E_RNA) where: Base-Base interactions energy: -436.002 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.001 local terms energy: -166.670425 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -597.464798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.464798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.935579 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.454 local terms energy: -166.859938 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -586.439880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.439880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.642886 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.561 local terms energy: -156.310145 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -575.802625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.802625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.014567 (E_RNA) where: Base-Base interactions energy: -434.041 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.006 local terms energy: -141.968360 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -47.816 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: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -577.475137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.475137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.596751 (E_RNA) where: Base-Base interactions energy: -421.348 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.000 local terms energy: -156.519129 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -516.558951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.558951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.523289 (E_RNA) where: Base-Base interactions energy: -386.335 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.378 local terms energy: -132.809748 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -498.241877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.241877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.942898 (E_RNA) where: Base-Base interactions energy: -371.703 where: short stacking energy: -135.673 Base-Backbone interact. energy: -0.098 local terms energy: -127.141690 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -506.461708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.461708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.506065 (E_RNA) where: Base-Base interactions energy: -385.600 where: short stacking energy: -142.827 Base-Backbone interact. energy: -0.765 local terms energy: -126.363774 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -482.661587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.661587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.466795 (E_RNA) where: Base-Base interactions energy: -361.242 where: short stacking energy: -121.462 Base-Backbone interact. energy: -0.420 local terms energy: -121.805241 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -609.294120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.294120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.572835 (E_RNA) where: Base-Base interactions energy: -445.284 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.041 local terms energy: -164.247233 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -50.570 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: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -595.288140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.288140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.545182 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -160.473 Base-Backbone interact. energy: -0.241 local terms energy: -159.948848 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -595.781800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.781800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.891094 (E_RNA) where: Base-Base interactions energy: -437.768 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.004 local terms energy: -158.118883 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -580.809617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.809617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.166173 (E_RNA) where: Base-Base interactions energy: -425.467 where: short stacking energy: -158.795 Base-Backbone interact. energy: -0.607 local terms energy: -155.092735 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -46.312 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: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -583.224663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.224663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.343410 (E_RNA) where: Base-Base interactions energy: -429.172 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.575 local terms energy: -153.596500 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -579.137046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.137046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.578305 (E_RNA) where: Base-Base interactions energy: -430.841 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.003 local terms energy: -148.734713 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -524.884218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.884218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.778143 (E_RNA) where: Base-Base interactions energy: -394.808 where: short stacking energy: -143.647 Base-Backbone interact. energy: -0.627 local terms energy: -130.342875 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -491.268759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.268759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.284331 (E_RNA) where: Base-Base interactions energy: -356.798 where: short stacking energy: -130.693 Base-Backbone interact. energy: -0.113 local terms energy: -138.372834 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -37.681 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: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -503.082477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.082477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.323387 (E_RNA) where: Base-Base interactions energy: -385.510 where: short stacking energy: -141.890 Base-Backbone interact. energy: -1.162 local terms energy: -123.602618 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.951 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -458.964872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.964872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.806551 (E_RNA) where: Base-Base interactions energy: -344.970 where: short stacking energy: -129.846 Base-Backbone interact. energy: 0.408 local terms energy: -119.244354 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -610.059661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.059661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.410219 (E_RNA) where: Base-Base interactions energy: -442.693 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.041 local terms energy: -167.675829 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -604.710563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.710563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.898212 (E_RNA) where: Base-Base interactions energy: -438.713 where: short stacking energy: -169.523 Base-Backbone interact. energy: 0.813 local terms energy: -166.998063 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -593.573226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.573226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.696639 (E_RNA) where: Base-Base interactions energy: -432.588 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.000 local terms energy: -161.108895 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -586.379786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.379786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.692049 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.149 local terms energy: -157.140474 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -580.456785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.456785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.747982 (E_RNA) where: Base-Base interactions energy: -432.376 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.009 local terms energy: -148.362661 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -564.892052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.892052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.240395 (E_RNA) where: Base-Base interactions energy: -413.071 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.372 local terms energy: -151.797531 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -514.108283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.108283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.459923 (E_RNA) where: Base-Base interactions energy: -383.163 where: short stacking energy: -134.296 Base-Backbone interact. energy: -0.153 local terms energy: -131.143671 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -39.845 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: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -487.710189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.710189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.817895 (E_RNA) where: Base-Base interactions energy: -367.417 where: short stacking energy: -136.479 Base-Backbone interact. energy: 1.503 local terms energy: -124.903764 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -490.602866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.602866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.514338 (E_RNA) where: Base-Base interactions energy: -385.042 where: short stacking energy: -137.328 Base-Backbone interact. energy: -0.737 local terms energy: -111.170062 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -470.137829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.137829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.616447 (E_RNA) where: Base-Base interactions energy: -354.482 where: short stacking energy: -127.021 Base-Backbone interact. energy: -0.930 local terms energy: -120.204587 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -606.453412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.453412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.636454 (E_RNA) where: Base-Base interactions energy: -443.325 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.041 local terms energy: -163.270165 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -49.112 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: 152 Temperature: 0.950000 Total energy: -603.854794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.854794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.219643 (E_RNA) where: Base-Base interactions energy: -440.154 where: short stacking energy: -170.424 Base-Backbone interact. energy: -0.014 local terms energy: -164.052123 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -587.046581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.046581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.241161 (E_RNA) where: Base-Base interactions energy: -437.051 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.002 local terms energy: -150.188549 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -590.377696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.377696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.636368 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.240 local terms energy: -154.375787 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -52.885 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: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -570.871786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.871786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.058671 (E_RNA) where: Base-Base interactions energy: -416.659 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.002 local terms energy: -154.398050 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -574.391303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.391303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.605157 (E_RNA) where: Base-Base interactions energy: -424.486 where: short stacking energy: -159.661 Base-Backbone interact. energy: 0.154 local terms energy: -150.273447 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -506.709518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.709518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.492494 (E_RNA) where: Base-Base interactions energy: -369.965 where: short stacking energy: -136.311 Base-Backbone interact. energy: 0.839 local terms energy: -145.366100 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -534.934987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.934987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.675546 (E_RNA) where: Base-Base interactions energy: -404.136 where: short stacking energy: -145.826 Base-Backbone interact. energy: 3.166 local terms energy: -134.705877 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -39.671 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: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -482.641102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.641102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.712021 (E_RNA) where: Base-Base interactions energy: -362.542 where: short stacking energy: -131.008 Base-Backbone interact. energy: -0.358 local terms energy: -122.811658 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -477.904083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.904083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.525923 (E_RNA) where: Base-Base interactions energy: -365.930 where: short stacking energy: -132.464 Base-Backbone interact. energy: 0.127 local terms energy: -117.472090 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.749 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -607.250886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.250886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.310004 (E_RNA) where: Base-Base interactions energy: -442.447 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.042 local terms energy: -164.821146 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -51.353 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: 153 Temperature: 0.950000 Total energy: -594.905081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.905081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.120337 (E_RNA) where: Base-Base interactions energy: -436.504 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.010 local terms energy: -158.607148 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -584.911390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.911390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.071579 (E_RNA) where: Base-Base interactions energy: -443.707 where: short stacking energy: -174.262 Base-Backbone interact. energy: -0.036 local terms energy: -141.661636 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -575.195885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.195885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.294494 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.576 local terms energy: -150.291579 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -577.894240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.894240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.189581 (E_RNA) where: Base-Base interactions energy: -424.977 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.179 local terms energy: -153.033256 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -47.881 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: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -569.078955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.078955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.429655 (E_RNA) where: Base-Base interactions energy: -408.080 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.801 local terms energy: -160.706980 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -509.419723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.419723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.750661 (E_RNA) where: Base-Base interactions energy: -389.913 where: short stacking energy: -141.482 Base-Backbone interact. energy: 0.055 local terms energy: -121.892969 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -487.143988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.143988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.624822 (E_RNA) where: Base-Base interactions energy: -376.921 where: short stacking energy: -137.216 Base-Backbone interact. energy: 0.678 local terms energy: -112.382119 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -509.354076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.354076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.976362 (E_RNA) where: Base-Base interactions energy: -382.823 where: short stacking energy: -141.966 Base-Backbone interact. energy: -0.176 local terms energy: -127.978041 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -461.397742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.397742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.198307 (E_RNA) where: Base-Base interactions energy: -342.705 where: short stacking energy: -129.703 Base-Backbone interact. energy: -0.295 local terms energy: -133.152529 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.954 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -611.204771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.204771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.333992 (E_RNA) where: Base-Base interactions energy: -445.010 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.041 local terms energy: -166.282860 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -600.120617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.120617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.162045 (E_RNA) where: Base-Base interactions energy: -443.943 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.000 local terms energy: -156.218183 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -589.282468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.282468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.542676 (E_RNA) where: Base-Base interactions energy: -432.918 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.001 local terms energy: -156.784470 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -578.164821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.164821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.385236 (E_RNA) where: Base-Base interactions energy: -429.196 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.044 local terms energy: -149.145309 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.471 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: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -584.356912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.356912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.530726 (E_RNA) where: Base-Base interactions energy: -441.152 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.240 local terms energy: -143.813202 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -575.665750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.665750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.912999 (E_RNA) where: Base-Base interactions energy: -422.724 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.000 local terms energy: -153.648525 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -510.004594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.004594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.129786 (E_RNA) where: Base-Base interactions energy: -376.155 where: short stacking energy: -134.186 Base-Backbone interact. energy: 0.922 local terms energy: -135.896905 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -504.286402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.286402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.012113 (E_RNA) where: Base-Base interactions energy: -374.012 where: short stacking energy: -139.966 Base-Backbone interact. energy: -0.359 local terms energy: -132.641290 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -527.182398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.182398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.054551 (E_RNA) where: Base-Base interactions energy: -392.726 where: short stacking energy: -136.251 Base-Backbone interact. energy: -0.583 local terms energy: -134.745467 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -494.819885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.819885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.840343 (E_RNA) where: Base-Base interactions energy: -383.161 where: short stacking energy: -128.435 Base-Backbone interact. energy: -0.799 local terms energy: -116.047940 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -610.511766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.511766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.615076 (E_RNA) where: Base-Base interactions energy: -445.107 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.001 local terms energy: -165.506825 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -596.173618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.173618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.363707 (E_RNA) where: Base-Base interactions energy: -435.311 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.002 local terms energy: -161.298184 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -594.702387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.702387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.907866 (E_RNA) where: Base-Base interactions energy: -439.892 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.007 local terms energy: -155.008849 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -48.920 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: 155 Temperature: 1.050000 Total energy: -585.308950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.308950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.608966 (E_RNA) where: Base-Base interactions energy: -435.048 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.000 local terms energy: -154.505405 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.945 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -576.770693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.770693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.998027 (E_RNA) where: Base-Base interactions energy: -436.099 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.005 local terms energy: -140.894175 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -48.284 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: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -583.071536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.071536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.152769 (E_RNA) where: Base-Base interactions energy: -431.059 where: short stacking energy: -159.652 Base-Backbone interact. energy: -0.616 local terms energy: -152.027473 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -530.096576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.096576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.175793 (E_RNA) where: Base-Base interactions energy: -391.876 where: short stacking energy: -144.082 Base-Backbone interact. energy: 0.041 local terms energy: -139.341065 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -523.917589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.917589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.582069 (E_RNA) where: Base-Base interactions energy: -392.795 where: short stacking energy: -141.051 Base-Backbone interact. energy: -1.235 local terms energy: -130.551689 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -39.951 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: 155 Temperature: 1.300000 Total energy: -497.983053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.983053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.249967 (E_RNA) where: Base-Base interactions energy: -384.959 where: short stacking energy: -141.284 Base-Backbone interact. energy: 1.614 local terms energy: -114.904489 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -37.902 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: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -476.443784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.443784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.749475 (E_RNA) where: Base-Base interactions energy: -367.029 where: short stacking energy: -130.952 Base-Backbone interact. energy: -1.373 local terms energy: -111.206703 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -607.904347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.904347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.243979 (E_RNA) where: Base-Base interactions energy: -446.970 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.001 local terms energy: -161.272151 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.527 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: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -598.502989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.502989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.779981 (E_RNA) where: Base-Base interactions energy: -431.098 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.042 local terms energy: -167.911423 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -590.767353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.767353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.952095 (E_RNA) where: Base-Base interactions energy: -435.742 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.248 local terms energy: -155.489293 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -583.069385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.069385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.244759 (E_RNA) where: Base-Base interactions energy: -424.742 where: short stacking energy: -160.585 Base-Backbone interact. energy: 1.054 local terms energy: -159.556403 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -575.793444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.793444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.103116 (E_RNA) where: Base-Base interactions energy: -416.026 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.126 local terms energy: -159.951043 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -48.736 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: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -568.974279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.974279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.353109 (E_RNA) where: Base-Base interactions energy: -419.863 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.347 local terms energy: -149.211385 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -537.593526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.593526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.849439 (E_RNA) where: Base-Base interactions energy: -416.331 where: short stacking energy: -153.897 Base-Backbone interact. energy: 1.864 local terms energy: -123.382817 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -38.548 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: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -518.875324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.875324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.861163 (E_RNA) where: Base-Base interactions energy: -392.085 where: short stacking energy: -142.546 Base-Backbone interact. energy: 0.442 local terms energy: -128.218608 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -39.388 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: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -493.268723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.268723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.211384 (E_RNA) where: Base-Base interactions energy: -365.442 where: short stacking energy: -135.084 Base-Backbone interact. energy: -1.961 local terms energy: -127.808551 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -497.405845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.405845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.743625 (E_RNA) where: Base-Base interactions energy: -376.835 where: short stacking energy: -143.042 Base-Backbone interact. energy: 5.765 local terms energy: -129.062227 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -604.104398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.104398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.279609 (E_RNA) where: Base-Base interactions energy: -443.374 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.000 local terms energy: -160.905618 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -600.731578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.731578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.045944 (E_RNA) where: Base-Base interactions energy: -439.102 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.001 local terms energy: -161.943446 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -49.085 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: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -601.098564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.098564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.354289 (E_RNA) where: Base-Base interactions energy: -435.803 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.003 local terms energy: -165.547514 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -580.190454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.190454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.992451 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.001 local terms energy: -159.254995 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -577.538233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.538233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.938890 (E_RNA) where: Base-Base interactions energy: -417.568 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.006 local terms energy: -160.365546 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -49.514 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: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -582.957403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.957403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.595967 (E_RNA) where: Base-Base interactions energy: -425.191 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.583 local terms energy: -157.822859 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -530.592136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.592136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.051620 (E_RNA) where: Base-Base interactions energy: -403.744 where: short stacking energy: -145.382 Base-Backbone interact. energy: 2.391 local terms energy: -129.697961 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -496.664556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.664556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.622243 (E_RNA) where: Base-Base interactions energy: -365.267 where: short stacking energy: -137.228 Base-Backbone interact. energy: 1.174 local terms energy: -136.529315 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -490.712628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.712628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.474857 (E_RNA) where: Base-Base interactions energy: -380.031 where: short stacking energy: -137.503 Base-Backbone interact. energy: -0.180 local terms energy: -111.264053 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -496.980985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.980985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.167053 (E_RNA) where: Base-Base interactions energy: -370.050 where: short stacking energy: -130.928 Base-Backbone interact. energy: -0.778 local terms energy: -130.852002 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.513 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -613.707158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.707158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.913556 (E_RNA) where: Base-Base interactions energy: -443.595 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.041 local terms energy: -170.276748 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -51.063 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: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -606.279177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.279177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.570432 (E_RNA) where: Base-Base interactions energy: -440.286 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.000 local terms energy: -166.284557 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -596.590480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.590480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.908378 (E_RNA) where: Base-Base interactions energy: -440.092 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.002 local terms energy: -156.814887 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -588.430593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.430593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.698192 (E_RNA) where: Base-Base interactions energy: -433.184 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.001 local terms energy: -155.513192 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -50.609 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: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -583.301385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.301385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.460691 (E_RNA) where: Base-Base interactions energy: -430.647 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.010 local terms energy: -152.803515 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -572.541119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.541119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.657077 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.032 local terms energy: -147.073277 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -49.358 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: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -531.902841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.902841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.845529 (E_RNA) where: Base-Base interactions energy: -396.299 where: short stacking energy: -144.681 Base-Backbone interact. energy: 0.808 local terms energy: -137.465471 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -488.884888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.884888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.815374 (E_RNA) where: Base-Base interactions energy: -367.554 where: short stacking energy: -130.354 Base-Backbone interact. energy: 0.278 local terms energy: -122.539422 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -494.864759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.864759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.528470 (E_RNA) where: Base-Base interactions energy: -380.835 where: short stacking energy: -142.069 Base-Backbone interact. energy: -1.321 local terms energy: -115.432308 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -11.368 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -459.897128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.897128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.445157 (E_RNA) where: Base-Base interactions energy: -347.719 where: short stacking energy: -120.355 Base-Backbone interact. energy: 2.577 local terms energy: -119.303500 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -607.797124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.797124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.015703 (E_RNA) where: Base-Base interactions energy: -438.804 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.156 local terms energy: -169.055382 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -600.846325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.846325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.110688 (E_RNA) where: Base-Base interactions energy: -442.059 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.158 local terms energy: -158.894307 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -596.030002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.261089 (E_RNA) where: Base-Base interactions energy: -434.531 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.168 local terms energy: -162.297636 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -593.437906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.437906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.663678 (E_RNA) where: Base-Base interactions energy: -433.329 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.001 local terms energy: -160.334371 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -50.414 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: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -588.266206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.266206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.332667 (E_RNA) where: Base-Base interactions energy: -423.723 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.006 local terms energy: -164.603800 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -531.192300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.192300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.920084 (E_RNA) where: Base-Base interactions energy: -402.858 where: short stacking energy: -148.390 Base-Backbone interact. energy: 0.583 local terms energy: -129.644950 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -565.979316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.979316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.309207 (E_RNA) where: Base-Base interactions energy: -421.860 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.016 local terms energy: -144.433005 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -514.092297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.092297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.444229 (E_RNA) where: Base-Base interactions energy: -381.691 where: short stacking energy: -143.515 Base-Backbone interact. energy: 1.768 local terms energy: -135.520540 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -489.564814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.564814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.453963 (E_RNA) where: Base-Base interactions energy: -357.515 where: short stacking energy: -125.408 Base-Backbone interact. energy: -0.675 local terms energy: -133.264229 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -36.226 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: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -461.608860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.608860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.937503 (E_RNA) where: Base-Base interactions energy: -348.580 where: short stacking energy: -126.951 Base-Backbone interact. energy: 0.016 local terms energy: -119.373660 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -605.058848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.058848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.359359 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.135 local terms energy: -167.026431 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -602.564368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.564368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.826275 (E_RNA) where: Base-Base interactions energy: -437.637 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.003 local terms energy: -165.186625 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -48.691 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: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -595.775239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.775239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.072833 (E_RNA) where: Base-Base interactions energy: -433.905 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.042 local terms energy: -162.126012 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -598.586368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.586368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.829924 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.001 local terms energy: -172.586617 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -580.565855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.565855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.856094 (E_RNA) where: Base-Base interactions energy: -424.233 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.004 local terms energy: -156.619671 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -547.918514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.918514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.488036 (E_RNA) where: Base-Base interactions energy: -412.183 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.222 local terms energy: -136.082168 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -40.267 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: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -562.434196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.434196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.113074 (E_RNA) where: Base-Base interactions energy: -410.293 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.003 local terms energy: -153.937534 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -519.862896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.862896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.068766 (E_RNA) where: Base-Base interactions energy: -384.719 where: short stacking energy: -138.249 Base-Backbone interact. energy: -0.131 local terms energy: -138.218104 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -487.667065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.667065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.629719 (E_RNA) where: Base-Base interactions energy: -376.600 where: short stacking energy: -134.927 Base-Backbone interact. energy: 1.680 local terms energy: -116.709250 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -11.570 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -467.859432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.859432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.191811 (E_RNA) where: Base-Base interactions energy: -338.527 where: short stacking energy: -128.664 Base-Backbone interact. energy: 4.456 local terms energy: -136.120575 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -609.995523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.995523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.339407 (E_RNA) where: Base-Base interactions energy: -433.211 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.581 local terms energy: -176.547392 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -601.839069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.839069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.125333 (E_RNA) where: Base-Base interactions energy: -433.182 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.001 local terms energy: -168.942788 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -594.329771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.329771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.824903 (E_RNA) where: Base-Base interactions energy: -435.036 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.322 local terms energy: -159.467356 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -600.397352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.397352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.597758 (E_RNA) where: Base-Base interactions energy: -437.089 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.007 local terms energy: -163.763446 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -587.914151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.914151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.126028 (E_RNA) where: Base-Base interactions energy: -430.343 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.281 local terms energy: -158.547031 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -573.982693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.982693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.407309 (E_RNA) where: Base-Base interactions energy: -434.298 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.001 local terms energy: -141.962988 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -526.876315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.876315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.834611 (E_RNA) where: Base-Base interactions energy: -392.875 where: short stacking energy: -145.606 Base-Backbone interact. energy: 1.486 local terms energy: -136.446144 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -41.215 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: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -525.819787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.819787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.538641 (E_RNA) where: Base-Base interactions energy: -393.655 where: short stacking energy: -139.015 Base-Backbone interact. energy: 0.012 local terms energy: -132.894952 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -490.221251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.221251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.089790 (E_RNA) where: Base-Base interactions energy: -362.652 where: short stacking energy: -133.995 Base-Backbone interact. energy: 1.906 local terms energy: -133.344343 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -472.944066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.944066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.949443 (E_RNA) where: Base-Base interactions energy: -355.200 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.179 local terms energy: -120.570519 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -616.545733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.545733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.729856 (E_RNA) where: Base-Base interactions energy: -446.229 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.005 local terms energy: -170.495216 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -600.159381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.159381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.281977 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.000 local terms energy: -158.319753 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -592.215885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.215885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.506812 (E_RNA) where: Base-Base interactions energy: -428.185 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.791 local terms energy: -163.531652 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -583.574152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.574152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.855220 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.045 local terms energy: -158.953076 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -52.010 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: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -588.340540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.340540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.845628 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.002 local terms energy: -162.540271 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -51.999 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: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -564.937908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.937908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.389157 (E_RNA) where: Base-Base interactions energy: -405.391 where: short stacking energy: -151.536 Base-Backbone interact. energy: -0.005 local terms energy: -162.513441 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.520 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -534.661441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.661441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.212247 (E_RNA) where: Base-Base interactions energy: -397.892 where: short stacking energy: -147.579 Base-Backbone interact. energy: 0.555 local terms energy: -137.875441 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -512.554947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.554947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.533688 (E_RNA) where: Base-Base interactions energy: -384.890 where: short stacking energy: -141.388 Base-Backbone interact. energy: -0.933 local terms energy: -127.710818 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -479.190505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.190505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.256359 (E_RNA) where: Base-Base interactions energy: -345.635 where: short stacking energy: -132.685 Base-Backbone interact. energy: -0.555 local terms energy: -134.066240 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -450.067397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.067397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.412751 (E_RNA) where: Base-Base interactions energy: -328.088 where: short stacking energy: -121.967 Base-Backbone interact. energy: 1.050 local terms energy: -126.374837 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -613.274509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.274509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.532087 (E_RNA) where: Base-Base interactions energy: -441.024 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.000 local terms energy: -172.507399 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -50.092 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: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -598.607355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.607355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.679912 (E_RNA) where: Base-Base interactions energy: -438.164 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.001 local terms energy: -160.766637 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -593.012829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.012829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.107161 (E_RNA) where: Base-Base interactions energy: -439.194 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.004 local terms energy: -155.114457 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -582.327784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.327784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.701839 (E_RNA) where: Base-Base interactions energy: -434.185 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.003 local terms energy: -148.987053 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -572.703596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.703596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.648908 (E_RNA) where: Base-Base interactions energy: -421.313 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.076 local terms energy: -152.259697 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -539.279752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.279752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.565135 (E_RNA) where: Base-Base interactions energy: -389.277 where: short stacking energy: -145.898 Base-Backbone interact. energy: -1.488 local terms energy: -150.800272 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -42.771 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: 163 Temperature: 1.200000 Total energy: -576.802361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.802361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.133497 (E_RNA) where: Base-Base interactions energy: -423.934 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.046 local terms energy: -153.170476 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -511.399630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.399630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.749221 (E_RNA) where: Base-Base interactions energy: -376.044 where: short stacking energy: -148.892 Base-Backbone interact. energy: 1.983 local terms energy: -139.697328 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -494.845689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.845689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.517298 (E_RNA) where: Base-Base interactions energy: -379.296 where: short stacking energy: -131.537 Base-Backbone interact. energy: 0.607 local terms energy: -118.828006 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -480.771761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.771761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.897383 (E_RNA) where: Base-Base interactions energy: -363.417 where: short stacking energy: -136.044 Base-Backbone interact. energy: 2.260 local terms energy: -125.739850 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -613.560144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.560144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.685799 (E_RNA) where: Base-Base interactions energy: -449.120 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.001 local terms energy: -164.565463 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -50.982 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: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -605.947758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.947758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.197503 (E_RNA) where: Base-Base interactions energy: -440.027 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.003 local terms energy: -166.166845 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -592.210324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.210324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.432418 (E_RNA) where: Base-Base interactions energy: -437.111 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.000 local terms energy: -155.320841 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -568.778291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.778291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.055799 (E_RNA) where: Base-Base interactions energy: -430.441 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.159 local terms energy: -139.097805 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -585.891761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.891761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.360802 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.009 local terms energy: -158.145631 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -49.623 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: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -546.042833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.042833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.723677 (E_RNA) where: Base-Base interactions energy: -407.075 where: short stacking energy: -144.081 Base-Backbone interact. energy: -0.588 local terms energy: -139.218906 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -553.687365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.687365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.122682 (E_RNA) where: Base-Base interactions energy: -405.578 where: short stacking energy: -153.848 Base-Backbone interact. energy: -0.037 local terms energy: -148.507743 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -508.381172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.381172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.843561 (E_RNA) where: Base-Base interactions energy: -385.773 where: short stacking energy: -140.498 Base-Backbone interact. energy: -0.136 local terms energy: -126.933717 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -476.894469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.894469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.302600 (E_RNA) where: Base-Base interactions energy: -353.697 where: short stacking energy: -125.414 Base-Backbone interact. energy: -0.800 local terms energy: -125.805276 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -473.430318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.430318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.593296 (E_RNA) where: Base-Base interactions energy: -349.684 where: short stacking energy: -128.084 Base-Backbone interact. energy: -0.261 local terms energy: -129.648771 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -609.956301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.956301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.460857 (E_RNA) where: Base-Base interactions energy: -448.516 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.001 local terms energy: -161.944311 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -589.655187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.655187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.001769 (E_RNA) where: Base-Base interactions energy: -433.442 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.001 local terms energy: -156.712483 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -585.130590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.130590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.362440 (E_RNA) where: Base-Base interactions energy: -436.615 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.007 local terms energy: -148.740613 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -587.025454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.025454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.315017 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.001 local terms energy: -163.294705 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -572.663540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.663540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.919846 (E_RNA) where: Base-Base interactions energy: -419.337 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.003 local terms energy: -153.579319 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -49.887 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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -565.061078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.061078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.396938 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.116 local terms energy: -146.236617 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -48.682 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: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -536.550372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.550372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.100639 (E_RNA) where: Base-Base interactions energy: -402.633 where: short stacking energy: -145.822 Base-Backbone interact. energy: -1.009 local terms energy: -135.091753 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -519.159429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.159429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.634609 (E_RNA) where: Base-Base interactions energy: -386.623 where: short stacking energy: -135.404 Base-Backbone interact. energy: 0.294 local terms energy: -134.305588 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -477.072785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.072785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.234993 (E_RNA) where: Base-Base interactions energy: -359.432 where: short stacking energy: -139.023 Base-Backbone interact. energy: 0.264 local terms energy: -123.066862 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 5.162 (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: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -481.068324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.068324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.090481 (E_RNA) where: Base-Base interactions energy: -356.724 where: short stacking energy: -126.332 Base-Backbone interact. energy: -1.054 local terms energy: -126.312505 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -607.481096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.481096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.678738 (E_RNA) where: Base-Base interactions energy: -444.356 where: short stacking energy: -171.262 Base-Backbone interact. energy: -0.001 local terms energy: -163.322410 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.583 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -589.867426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.867426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.319013 (E_RNA) where: Base-Base interactions energy: -429.261 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.239 local terms energy: -160.818338 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -594.557631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.557631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.657410 (E_RNA) where: Base-Base interactions energy: -437.414 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.000 local terms energy: -157.243275 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -584.250347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.250347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.745164 (E_RNA) where: Base-Base interactions energy: -427.240 where: short stacking energy: -158.710 Base-Backbone interact. energy: 0.430 local terms energy: -157.934755 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -568.386996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.386996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.484243 (E_RNA) where: Base-Base interactions energy: -411.591 where: short stacking energy: -153.946 Base-Backbone interact. energy: -0.231 local terms energy: -156.662545 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -562.871644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.871644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.212145 (E_RNA) where: Base-Base interactions energy: -414.670 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.020 local terms energy: -148.522777 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -50.103 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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -539.551135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.551135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.757959 (E_RNA) where: Base-Base interactions energy: -405.257 where: short stacking energy: -146.707 Base-Backbone interact. energy: -1.080 local terms energy: -133.421007 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -40.706 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: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -498.636929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.636929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.626916 (E_RNA) where: Base-Base interactions energy: -372.502 where: short stacking energy: -137.271 Base-Backbone interact. energy: -0.396 local terms energy: -129.936637 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -477.971069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.971069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.074293 (E_RNA) where: Base-Base interactions energy: -359.651 where: short stacking energy: -123.304 Base-Backbone interact. energy: 0.131 local terms energy: -119.554403 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -31.494 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: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -462.469793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.469793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.971501 (E_RNA) where: Base-Base interactions energy: -344.476 where: short stacking energy: -122.334 Base-Backbone interact. energy: 0.596 local terms energy: -120.091547 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -612.162662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.162662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.320063 (E_RNA) where: Base-Base interactions energy: -446.897 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.002 local terms energy: -165.421155 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -586.498624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.498624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.077889 (E_RNA) where: Base-Base interactions energy: -429.424 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.576 local terms energy: -157.077225 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -586.434249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.434249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.817399 (E_RNA) where: Base-Base interactions energy: -439.270 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.122 local terms energy: -147.425101 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -579.953313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.953313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.267728 (E_RNA) where: Base-Base interactions energy: -426.418 where: short stacking energy: -163.407 Base-Backbone interact. energy: 0.825 local terms energy: -154.674743 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.096 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: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -571.103359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.103359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.590102 (E_RNA) where: Base-Base interactions energy: -427.879 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.107 local terms energy: -143.604450 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -538.332922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.332922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.703918 (E_RNA) where: Base-Base interactions energy: -400.680 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.498 local terms energy: -138.525399 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -558.825828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.825828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.254694 (E_RNA) where: Base-Base interactions energy: -415.311 where: short stacking energy: -159.577 Base-Backbone interact. energy: 0.331 local terms energy: -144.459930 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -509.802007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.802007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.307958 (E_RNA) where: Base-Base interactions energy: -381.563 where: short stacking energy: -134.309 Base-Backbone interact. energy: 0.412 local terms energy: -132.157203 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 3.506 (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: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -519.791785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.791785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.588884 (E_RNA) where: Base-Base interactions energy: -387.928 where: short stacking energy: -140.726 Base-Backbone interact. energy: -0.178 local terms energy: -133.482784 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -466.230130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.230130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.572524 (E_RNA) where: Base-Base interactions energy: -354.771 where: short stacking energy: -130.213 Base-Backbone interact. energy: -0.003 local terms energy: -113.798577 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -606.106874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.106874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.588955 (E_RNA) where: Base-Base interactions energy: -445.795 where: short stacking energy: -172.966 Base-Backbone interact. energy: -0.124 local terms energy: -160.669901 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -594.135134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.135134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.570207 (E_RNA) where: Base-Base interactions energy: -435.803 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.002 local terms energy: -158.975021 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -592.616291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.616291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.728194 (E_RNA) where: Base-Base interactions energy: -437.312 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.000 local terms energy: -155.415943 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -49.933 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: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -587.441952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.441952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.518615 (E_RNA) where: Base-Base interactions energy: -430.344 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.163 local terms energy: -157.011385 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -546.992534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.992534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.201571 (E_RNA) where: Base-Base interactions energy: -406.474 where: short stacking energy: -148.479 Base-Backbone interact. energy: 0.968 local terms energy: -141.696502 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -564.263449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.263449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.655600 (E_RNA) where: Base-Base interactions energy: -414.346 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.004 local terms energy: -150.306201 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -47.397 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: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -567.803340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.803340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.025038 (E_RNA) where: Base-Base interactions energy: -428.353 where: short stacking energy: -159.228 Base-Backbone interact. energy: -0.001 local terms energy: -140.778661 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -478.984283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.984283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.763215 (E_RNA) where: Base-Base interactions energy: -352.175 where: short stacking energy: -131.317 Base-Backbone interact. energy: 0.362 local terms energy: -129.949328 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -487.820979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.820979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.195103 (E_RNA) where: Base-Base interactions energy: -367.862 where: short stacking energy: -130.021 Base-Backbone interact. energy: -0.380 local terms energy: -119.952815 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -33.092 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: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -468.610026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.610026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.382398 (E_RNA) where: Base-Base interactions energy: -348.919 where: short stacking energy: -134.924 Base-Backbone interact. energy: 0.098 local terms energy: -124.561394 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -605.110525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.110525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.587008 (E_RNA) where: Base-Base interactions energy: -431.504 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.001 local terms energy: -174.082258 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -601.207587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.207587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.342113 (E_RNA) where: Base-Base interactions energy: -446.861 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.000 local terms energy: -154.932078 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -588.190302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.190302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.308852 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.001 local terms energy: -156.481736 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -585.386873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.386873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.483367 (E_RNA) where: Base-Base interactions energy: -432.783 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.155 local terms energy: -152.544706 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -551.129043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.129043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.804202 (E_RNA) where: Base-Base interactions energy: -394.811 where: short stacking energy: -142.960 Base-Backbone interact. energy: -0.144 local terms energy: -156.849886 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -572.477376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.477376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.967038 (E_RNA) where: Base-Base interactions energy: -414.657 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.012 local terms energy: -160.535135 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -560.113043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.113043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.487036 (E_RNA) where: Base-Base interactions energy: -418.494 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.002 local terms energy: -141.990939 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -46.378 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: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -497.790746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.790746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.571701 (E_RNA) where: Base-Base interactions energy: -379.145 where: short stacking energy: -140.426 Base-Backbone interact. energy: 7.639 local terms energy: -128.065046 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -478.479248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.479248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.043184 (E_RNA) where: Base-Base interactions energy: -364.934 where: short stacking energy: -133.691 Base-Backbone interact. energy: -0.123 local terms energy: -122.985815 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 9.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -472.446730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.446730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.293588 (E_RNA) where: Base-Base interactions energy: -364.219 where: short stacking energy: -135.310 Base-Backbone interact. energy: 3.542 local terms energy: -113.616190 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -613.980663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.980663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.016236 (E_RNA) where: Base-Base interactions energy: -452.888 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.280 local terms energy: -161.315172 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -603.595551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.595551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.859053 (E_RNA) where: Base-Base interactions energy: -444.331 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.021 local terms energy: -159.506776 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -581.829074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.829074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.296761 (E_RNA) where: Base-Base interactions energy: -429.939 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.002 local terms energy: -152.355673 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -47.697 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: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -588.237963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.237963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.725693 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.001 local terms energy: -162.167298 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -51.002 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: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -588.361951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.361951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.487852 (E_RNA) where: Base-Base interactions energy: -432.393 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.401 local terms energy: -157.644839 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -529.804027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.804027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.217822 (E_RNA) where: Base-Base interactions energy: -403.451 where: short stacking energy: -146.852 Base-Backbone interact. energy: -1.258 local terms energy: -130.509170 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -566.242575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.242575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.493624 (E_RNA) where: Base-Base interactions energy: -417.427 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.148 local terms energy: -148.919431 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -46.253 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: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -488.949672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.949672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.441648 (E_RNA) where: Base-Base interactions energy: -379.906 where: short stacking energy: -136.707 Base-Backbone interact. energy: 0.019 local terms energy: -110.554102 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -491.508026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.508026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.870983 (E_RNA) where: Base-Base interactions energy: -370.813 where: short stacking energy: -133.888 Base-Backbone interact. energy: 0.496 local terms energy: -133.375878 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 10.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -458.206148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.206148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.901913 (E_RNA) where: Base-Base interactions energy: -349.853 where: short stacking energy: -130.050 Base-Backbone interact. energy: -0.099 local terms energy: -111.950718 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -612.834708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.834708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.111180 (E_RNA) where: Base-Base interactions energy: -446.170 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.143 local terms energy: -166.797380 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -50.453 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: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -604.560705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.560705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.650259 (E_RNA) where: Base-Base interactions energy: -435.590 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.007 local terms energy: -169.053466 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -586.836725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.836725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.883721 (E_RNA) where: Base-Base interactions energy: -424.800 where: short stacking energy: -156.536 Base-Backbone interact. energy: -1.416 local terms energy: -160.668028 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -590.072327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.072327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.400025 (E_RNA) where: Base-Base interactions energy: -433.366 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.041 local terms energy: -156.992253 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.353 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: 171 Temperature: 1.100000 Total energy: -588.084107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.084107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.350201 (E_RNA) where: Base-Base interactions energy: -439.734 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.157 local terms energy: -148.527943 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -572.762780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.762780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.011640 (E_RNA) where: Base-Base interactions energy: -418.138 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.002 local terms energy: -154.872264 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -48.138 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: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -518.860636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.860636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.566291 (E_RNA) where: Base-Base interactions energy: -383.510 where: short stacking energy: -137.255 Base-Backbone interact. energy: -0.570 local terms energy: -135.486314 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -37.999 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: 171 Temperature: 1.250000 Total energy: -510.150759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.150759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.563570 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -146.155 Base-Backbone interact. energy: 1.119 local terms energy: -130.214175 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -493.548053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.548053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.416394 (E_RNA) where: Base-Base interactions energy: -371.257 where: short stacking energy: -132.731 Base-Backbone interact. energy: 3.738 local terms energy: -128.897110 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 2.868 (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: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -483.550506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.550506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.960501 (E_RNA) where: Base-Base interactions energy: -374.486 where: short stacking energy: -136.440 Base-Backbone interact. energy: -1.100 local terms energy: -112.374291 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -609.975596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.975596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.146372 (E_RNA) where: Base-Base interactions energy: -444.550 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.002 local terms energy: -165.594766 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -600.658352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.658352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.780758 (E_RNA) where: Base-Base interactions energy: -434.483 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.159 local terms energy: -166.138432 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -49.280 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: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -591.938478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.938478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.090525 (E_RNA) where: Base-Base interactions energy: -436.049 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.001 local terms energy: -156.040539 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -588.305855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.305855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.579471 (E_RNA) where: Base-Base interactions energy: -424.262 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.216 local terms energy: -164.102129 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -576.540415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.540415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.914428 (E_RNA) where: Base-Base interactions energy: -432.490 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.164 local terms energy: -144.260011 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -579.483785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.483785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.796041 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.001 local terms energy: -152.505329 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -51.156 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: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -525.049623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.049623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.735940 (E_RNA) where: Base-Base interactions energy: -401.169 where: short stacking energy: -140.697 Base-Backbone interact. energy: -0.757 local terms energy: -124.809912 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -513.286101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.286101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.208592 (E_RNA) where: Base-Base interactions energy: -391.795 where: short stacking energy: -141.040 Base-Backbone interact. energy: 1.752 local terms energy: -124.165032 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -500.414252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.414252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.195295 (E_RNA) where: Base-Base interactions energy: -378.563 where: short stacking energy: -136.776 Base-Backbone interact. energy: 1.975 local terms energy: -125.607956 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -484.456786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.456786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.014853 (E_RNA) where: Base-Base interactions energy: -378.567 where: short stacking energy: -136.619 Base-Backbone interact. energy: 0.061 local terms energy: -108.508681 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -607.756291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.756291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.847509 (E_RNA) where: Base-Base interactions energy: -445.020 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.002 local terms energy: -162.825321 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -50.625 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: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -601.073789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.073789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.222920 (E_RNA) where: Base-Base interactions energy: -441.218 where: short stacking energy: -172.517 Base-Backbone interact. energy: -0.000 local terms energy: -160.004846 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -49.267 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: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -598.778847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.778847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.930309 (E_RNA) where: Base-Base interactions energy: -440.116 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.074 local terms energy: -160.201049 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -595.246404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.246404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.391993 (E_RNA) where: Base-Base interactions energy: -432.157 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.001 local terms energy: -163.234203 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -574.947850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.947850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.383616 (E_RNA) where: Base-Base interactions energy: -429.952 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.048 local terms energy: -145.383705 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -48.855 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: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -575.918234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.918234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.430490 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -151.253 Base-Backbone interact. energy: -0.000 local terms energy: -155.571555 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -525.702926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.702926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.342638 (E_RNA) where: Base-Base interactions energy: -392.406 where: short stacking energy: -144.945 Base-Backbone interact. energy: -0.731 local terms energy: -134.205324 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -519.609483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.609483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.891273 (E_RNA) where: Base-Base interactions energy: -389.152 where: short stacking energy: -138.803 Base-Backbone interact. energy: -0.568 local terms energy: -131.171915 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -487.534250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.534250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.074450 (E_RNA) where: Base-Base interactions energy: -360.887 where: short stacking energy: -124.823 Base-Backbone interact. energy: 0.042 local terms energy: -128.229560 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -481.766321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.766321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.995174 (E_RNA) where: Base-Base interactions energy: -356.500 where: short stacking energy: -128.723 Base-Backbone interact. energy: -0.179 local terms energy: -126.315694 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -609.302457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.302457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.361778 (E_RNA) where: Base-Base interactions energy: -445.629 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.416 local terms energy: -163.316944 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -591.631642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.631642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.760280 (E_RNA) where: Base-Base interactions energy: -442.525 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.000 local terms energy: -149.235260 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -593.794138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.794138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.903525 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.009 local terms energy: -160.652456 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -589.562814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.562814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.408090 (E_RNA) where: Base-Base interactions energy: -436.249 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.001 local terms energy: -155.782591 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -578.107010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.107010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.813469 (E_RNA) where: Base-Base interactions energy: -421.329 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.013 local terms energy: -157.471435 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -45.950 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: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -567.605984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.605984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.552051 (E_RNA) where: Base-Base interactions energy: -421.040 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.009 local terms energy: -147.503483 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -49.148 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: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -535.097785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.097785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.253167 (E_RNA) where: Base-Base interactions energy: -396.423 where: short stacking energy: -148.555 Base-Backbone interact. energy: -0.551 local terms energy: -139.279246 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -517.143581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.143581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.674452 (E_RNA) where: Base-Base interactions energy: -383.577 where: short stacking energy: -141.300 Base-Backbone interact. energy: -0.760 local terms energy: -135.338151 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -505.274521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.274521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.778730 (E_RNA) where: Base-Base interactions energy: -389.081 where: short stacking energy: -138.619 Base-Backbone interact. energy: 1.825 local terms energy: -118.522126 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -38.394 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: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -495.174515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.174515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.024405 (E_RNA) where: Base-Base interactions energy: -365.416 where: short stacking energy: -140.138 Base-Backbone interact. energy: -1.198 local terms energy: -130.410010 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -610.129981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.129981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.627261 (E_RNA) where: Base-Base interactions energy: -448.517 where: short stacking energy: -168.612 Base-Backbone interact. energy: -0.005 local terms energy: -162.105604 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -600.166165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.166165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.323873 (E_RNA) where: Base-Base interactions energy: -444.973 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.043 local terms energy: -155.307544 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -586.749838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.749838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.907537 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.001 local terms energy: -151.833501 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -49.040 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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -568.786831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.786831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.418244 (E_RNA) where: Base-Base interactions energy: -425.678 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.041 local terms energy: -145.116755 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -586.867850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.867850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.010999 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.001 local terms energy: -160.405762 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -550.854282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.854282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.245809 (E_RNA) where: Base-Base interactions energy: -408.907 where: short stacking energy: -145.071 Base-Backbone interact. energy: -0.516 local terms energy: -141.823559 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -41.209 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: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -564.190218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.190218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.499570 (E_RNA) where: Base-Base interactions energy: -413.991 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.294 local terms energy: -150.214539 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -50.391 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: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -495.584519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.584519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.632661 (E_RNA) where: Base-Base interactions energy: -374.120 where: short stacking energy: -129.943 Base-Backbone interact. energy: 5.818 local terms energy: -129.330903 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -35.835 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: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -502.520942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.520942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.434205 (E_RNA) where: Base-Base interactions energy: -380.310 where: short stacking energy: -138.250 Base-Backbone interact. energy: 0.662 local terms energy: -127.785741 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 4.913 (S_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: 175 Temperature: 1.350000 Total energy: -482.625788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.625788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.171400 (E_RNA) where: Base-Base interactions energy: -354.105 where: short stacking energy: -124.641 Base-Backbone interact. energy: -0.426 local terms energy: -129.640048 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -35.048 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: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -605.370229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.370229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.718996 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.001 local terms energy: -164.318389 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -603.904321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.904321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.128531 (E_RNA) where: Base-Base interactions energy: -442.559 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.157 local terms energy: -161.412868 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -51.035 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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -591.956175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.956175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.120208 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.102 local terms energy: -154.098872 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -577.483264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.483264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.579988 (E_RNA) where: Base-Base interactions energy: -432.393 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.785 local terms energy: -144.401609 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -586.072629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.072629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486258 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.001 local terms energy: -154.615634 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -554.074524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.074524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.436412 (E_RNA) where: Base-Base interactions energy: -408.558 where: short stacking energy: -148.625 Base-Backbone interact. energy: -0.537 local terms energy: -145.340451 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -42.771 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: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -559.398275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.398275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.488115 (E_RNA) where: Base-Base interactions energy: -420.657 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.002 local terms energy: -139.824949 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -498.700735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.700735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.216365 (E_RNA) where: Base-Base interactions energy: -378.665 where: short stacking energy: -137.484 Base-Backbone interact. energy: -1.248 local terms energy: -120.303667 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -11.090 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -506.533116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.533116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.066016 (E_RNA) where: Base-Base interactions energy: -368.510 where: short stacking energy: -133.873 Base-Backbone interact. energy: -1.789 local terms energy: -140.767129 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -491.705329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.705329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.534868 (E_RNA) where: Base-Base interactions energy: -376.665 where: short stacking energy: -135.665 Base-Backbone interact. energy: 0.194 local terms energy: -119.064152 where: bonds (distance) C4'-P energy: -10.316 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -603.607356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.607356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.923663 (E_RNA) where: Base-Base interactions energy: -432.233 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.084 local terms energy: -171.606698 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -593.965342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.965342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.294836 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.124 local terms energy: -155.549431 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -586.834641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.834641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.337569 (E_RNA) where: Base-Base interactions energy: -433.858 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.007 local terms energy: -153.471735 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -51.119 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: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -578.859537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.859537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.146917 (E_RNA) where: Base-Base interactions energy: -424.832 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.157 local terms energy: -154.157928 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -569.905339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.905339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.106754 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.251 local terms energy: -145.068984 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -554.577132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.577132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.762578 (E_RNA) where: Base-Base interactions energy: -407.878 where: short stacking energy: -148.350 Base-Backbone interact. energy: -1.433 local terms energy: -145.451889 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -42.954 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: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -560.519145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.519145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.694018 (E_RNA) where: Base-Base interactions energy: -412.033 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.002 local terms energy: -149.705888 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -525.865300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.865300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.521653 (E_RNA) where: Base-Base interactions energy: -404.119 where: short stacking energy: -146.685 Base-Backbone interact. energy: 2.657 local terms energy: -125.060439 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -509.185159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.185159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.299579 (E_RNA) where: Base-Base interactions energy: -377.653 where: short stacking energy: -144.819 Base-Backbone interact. energy: -1.088 local terms energy: -133.559072 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -504.155968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.155968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.000904 (E_RNA) where: Base-Base interactions energy: -379.269 where: short stacking energy: -140.608 Base-Backbone interact. energy: -1.098 local terms energy: -127.633829 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -614.740663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.740663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.959078 (E_RNA) where: Base-Base interactions energy: -450.181 where: short stacking energy: -175.185 Base-Backbone interact. energy: -0.001 local terms energy: -164.777675 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -603.044595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.044595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.185664 (E_RNA) where: Base-Base interactions energy: -443.524 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.001 local terms energy: -160.159759 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -603.595752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.595752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.874547 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.002 local terms energy: -170.058167 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -591.894744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.894744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.168997 (E_RNA) where: Base-Base interactions energy: -434.376 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.239 local terms energy: -157.554188 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -577.873239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.873239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.074309 (E_RNA) where: Base-Base interactions energy: -427.105 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.007 local terms energy: -151.022760 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -546.093877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.093877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.701668 (E_RNA) where: Base-Base interactions energy: -403.140 where: short stacking energy: -144.913 Base-Backbone interact. energy: 2.466 local terms energy: -146.027543 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -565.610920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.610920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.012153 (E_RNA) where: Base-Base interactions energy: -418.310 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.004 local terms energy: -147.704539 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -523.073300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.073300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.038153 (E_RNA) where: Base-Base interactions energy: -400.248 where: short stacking energy: -150.665 Base-Backbone interact. energy: 0.032 local terms energy: -123.822676 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -482.906185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.906185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.662483 (E_RNA) where: Base-Base interactions energy: -363.195 where: short stacking energy: -138.693 Base-Backbone interact. energy: -0.879 local terms energy: -120.589274 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -478.284219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.284219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.020959 (E_RNA) where: Base-Base interactions energy: -361.803 where: short stacking energy: -133.564 Base-Backbone interact. energy: -1.317 local terms energy: -121.570138 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -604.096272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.096272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.347171 (E_RNA) where: Base-Base interactions energy: -447.243 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.001 local terms energy: -157.103065 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -596.489112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.489112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.956790 (E_RNA) where: Base-Base interactions energy: -436.857 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.000 local terms energy: -162.328425 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -603.212602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.212602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.548291 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.000 local terms energy: -166.765018 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -50.983 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: 179 Temperature: 1.050000 Total energy: -590.500855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.500855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.754663 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.003 local terms energy: -160.383495 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -568.707821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.707821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.943418 (E_RNA) where: Base-Base interactions energy: -423.074 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.197 local terms energy: -145.672600 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -577.224998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.224998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.442434 (E_RNA) where: Base-Base interactions energy: -429.003 where: short stacking energy: -158.068 Base-Backbone interact. energy: -0.018 local terms energy: -148.820189 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -529.967523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.967523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.246885 (E_RNA) where: Base-Base interactions energy: -391.970 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.769 local terms energy: -138.508818 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -536.107440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.107440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.386445 (E_RNA) where: Base-Base interactions energy: -404.750 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.190 local terms energy: -132.356366 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -483.211175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.211175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.954105 (E_RNA) where: Base-Base interactions energy: -350.318 where: short stacking energy: -122.397 Base-Backbone interact. energy: -0.391 local terms energy: -138.245147 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -499.737789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.737789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.968098 (E_RNA) where: Base-Base interactions energy: -381.669 where: short stacking energy: -141.883 Base-Backbone interact. energy: -1.087 local terms energy: -121.212051 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -611.847217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.847217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.990133 (E_RNA) where: Base-Base interactions energy: -449.638 where: short stacking energy: -171.043 Base-Backbone interact. energy: -0.002 local terms energy: -162.869515 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -601.793860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.793860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.865225 (E_RNA) where: Base-Base interactions energy: -444.202 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.001 local terms energy: -157.661917 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -592.007506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.007506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.159871 (E_RNA) where: Base-Base interactions energy: -441.703 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.361 local terms energy: -151.094912 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -580.156727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.156727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.481284 (E_RNA) where: Base-Base interactions energy: -422.360 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.095 local terms energy: -158.026414 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.298 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -573.753068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.753068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.898697 (E_RNA) where: Base-Base interactions energy: -436.284 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.003 local terms energy: -138.556715 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -577.763232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.763232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.886739 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.650 local terms energy: -157.353419 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -48.196 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: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -511.121883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.121883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.719167 (E_RNA) where: Base-Base interactions energy: -384.436 where: short stacking energy: -138.970 Base-Backbone interact. energy: -0.015 local terms energy: -128.268814 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -510.608365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.608365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.279266 (E_RNA) where: Base-Base interactions energy: -376.851 where: short stacking energy: -140.436 Base-Backbone interact. energy: -2.016 local terms energy: -132.411751 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -505.283991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.283991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.325605 (E_RNA) where: Base-Base interactions energy: -378.685 where: short stacking energy: -140.552 Base-Backbone interact. energy: -0.345 local terms energy: -129.295641 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 3.042 (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: 180 Temperature: 1.350000 Total energy: -476.916935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.916935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.886421 (E_RNA) where: Base-Base interactions energy: -363.033 where: short stacking energy: -132.000 Base-Backbone interact. energy: 1.712 local terms energy: -121.565387 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -609.170471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.170471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.269026 (E_RNA) where: Base-Base interactions energy: -443.326 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.002 local terms energy: -165.941003 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -598.722585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.722585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.200079 (E_RNA) where: Base-Base interactions energy: -443.881 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.001 local terms energy: -158.210865 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.893 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -590.919766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.919766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.049437 (E_RNA) where: Base-Base interactions energy: -428.488 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.130 local terms energy: -162.430984 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -52.304 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: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -586.244916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.244916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.426638 (E_RNA) where: Base-Base interactions energy: -442.221 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.244 local terms energy: -143.961641 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -47.154 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: 181 Temperature: 1.100000 Total energy: -580.255933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.255933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.821940 (E_RNA) where: Base-Base interactions energy: -433.010 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.212 local terms energy: -147.599803 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -565.075082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.075082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.468554 (E_RNA) where: Base-Base interactions energy: -409.111 where: short stacking energy: -153.520 Base-Backbone interact. energy: -0.298 local terms energy: -156.868557 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.393 (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: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -510.672215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.672215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.878727 (E_RNA) where: Base-Base interactions energy: -373.450 where: short stacking energy: -132.576 Base-Backbone interact. energy: 0.359 local terms energy: -139.787233 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -508.024923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.024923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.831333 (E_RNA) where: Base-Base interactions energy: -379.735 where: short stacking energy: -136.085 Base-Backbone interact. energy: 1.059 local terms energy: -133.155081 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 3.806 (S_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: 181 Temperature: 1.300000 Total energy: -487.257483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.257483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.839907 (E_RNA) where: Base-Base interactions energy: -377.090 where: short stacking energy: -139.440 Base-Backbone interact. energy: 0.810 local terms energy: -114.559735 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 3.582 (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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -478.500274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.500274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.674241 (E_RNA) where: Base-Base interactions energy: -350.876 where: short stacking energy: -123.914 Base-Backbone interact. energy: -0.371 local terms energy: -129.426695 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -600.927776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.927776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.341554 (E_RNA) where: Base-Base interactions energy: -437.839 where: short stacking energy: -172.926 Base-Backbone interact. energy: -0.295 local terms energy: -163.732217 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -596.906467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.906467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.232610 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.014 local terms energy: -161.866838 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -50.733 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: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -585.069557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.069557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.232248 (E_RNA) where: Base-Base interactions energy: -436.553 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.241 local terms energy: -148.438403 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -589.980646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.980646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.131055 (E_RNA) where: Base-Base interactions energy: -433.186 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.125 local terms energy: -156.995299 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -582.975510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.975510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.096572 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -158.795 Base-Backbone interact. energy: -0.001 local terms energy: -150.650417 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -559.259252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.259252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.527712 (E_RNA) where: Base-Base interactions energy: -418.315 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.002 local terms energy: -141.211228 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -49.030 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: 182 Temperature: 1.200000 Total energy: -527.620698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.620698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.181013 (E_RNA) where: Base-Base interactions energy: -405.402 where: short stacking energy: -145.365 Base-Backbone interact. energy: 2.940 local terms energy: -125.719014 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -500.298387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.298387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.585361 (E_RNA) where: Base-Base interactions energy: -376.494 where: short stacking energy: -136.422 Base-Backbone interact. energy: 2.490 local terms energy: -128.581147 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 2.287 (S_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: 182 Temperature: 1.300000 Total energy: -481.919386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.919386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.474946 (E_RNA) where: Base-Base interactions energy: -352.922 where: short stacking energy: -120.929 Base-Backbone interact. energy: -0.256 local terms energy: -131.297500 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -507.291925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.291925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.400912 (E_RNA) where: Base-Base interactions energy: -376.366 where: short stacking energy: -134.778 Base-Backbone interact. energy: -0.191 local terms energy: -134.844202 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -601.214390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.214390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.287124 (E_RNA) where: Base-Base interactions energy: -435.467 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.001 local terms energy: -166.284212 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -596.570742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.570742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.951899 (E_RNA) where: Base-Base interactions energy: -442.881 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.324 local terms energy: -153.746989 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -50.632 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: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -595.388404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.388404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.533119 (E_RNA) where: Base-Base interactions energy: -438.360 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.000 local terms energy: -157.206764 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -596.376332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.376332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.827153 (E_RNA) where: Base-Base interactions energy: -430.620 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.042 local terms energy: -166.165957 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -577.861205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.861205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.131071 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.169 local terms energy: -146.661894 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -542.602371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.602371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.534067 (E_RNA) where: Base-Base interactions energy: -401.994 where: short stacking energy: -141.888 Base-Backbone interact. energy: -0.225 local terms energy: -141.315472 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -42.288 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: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -563.956093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.956093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.154315 (E_RNA) where: Base-Base interactions energy: -419.728 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.001 local terms energy: -144.425594 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -481.345406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.345406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.152973 (E_RNA) where: Base-Base interactions energy: -368.302 where: short stacking energy: -127.822 Base-Backbone interact. energy: 0.547 local terms energy: -116.398346 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -492.870470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.870470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.221973 (E_RNA) where: Base-Base interactions energy: -368.026 where: short stacking energy: -133.030 Base-Backbone interact. energy: -1.411 local terms energy: -127.784238 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -505.775687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.775687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.973637 (E_RNA) where: Base-Base interactions energy: -380.296 where: short stacking energy: -134.917 Base-Backbone interact. energy: -0.085 local terms energy: -127.592637 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -603.556404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.556404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.886824 (E_RNA) where: Base-Base interactions energy: -436.791 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.004 local terms energy: -167.091470 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -597.270563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.270563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.873427 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.162 local terms energy: -159.314370 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -51.247 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: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -592.389671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.389671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.640286 (E_RNA) where: Base-Base interactions energy: -440.003 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.006 local terms energy: -152.631806 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -48.625 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: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -584.587870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.587870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.880175 (E_RNA) where: Base-Base interactions energy: -423.979 where: short stacking energy: -165.179 Base-Backbone interact. energy: 0.634 local terms energy: -161.682563 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -553.288900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.288900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.192206 (E_RNA) where: Base-Base interactions energy: -409.685 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.132 local terms energy: -144.374646 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -567.507512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.507512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.264486 (E_RNA) where: Base-Base interactions energy: -419.651 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.281 local terms energy: -148.651028 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -554.815355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.815355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.216236 (E_RNA) where: Base-Base interactions energy: -413.266 where: short stacking energy: -156.000 Base-Backbone interact. energy: -0.010 local terms energy: -141.940434 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -502.361486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.361486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.713613 (E_RNA) where: Base-Base interactions energy: -374.099 where: short stacking energy: -135.422 Base-Backbone interact. energy: -0.628 local terms energy: -129.987192 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -518.204807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.204807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.591103 (E_RNA) where: Base-Base interactions energy: -381.324 where: short stacking energy: -141.028 Base-Backbone interact. energy: -0.053 local terms energy: -138.624412 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -479.452644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.452644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.983086 (E_RNA) where: Base-Base interactions energy: -358.512 where: short stacking energy: -122.562 Base-Backbone interact. energy: 1.348 local terms energy: -124.818643 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 2.530 (S_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: 185 Temperature: 0.900000 Total energy: -601.306118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.306118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.823169 (E_RNA) where: Base-Base interactions energy: -443.404 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.046 local terms energy: -158.373326 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -609.013959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.013959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.042245 (E_RNA) where: Base-Base interactions energy: -443.872 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.045 local terms energy: -165.124923 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -588.852904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.852904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.907252 (E_RNA) where: Base-Base interactions energy: -424.600 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.001 local terms energy: -164.769114 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -593.007211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.007211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.322469 (E_RNA) where: Base-Base interactions energy: -432.434 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.000 local terms energy: -161.596555 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -563.817864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.817864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.003276 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -155.010 Base-Backbone interact. energy: 0.972 local terms energy: -137.727968 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -39.743 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: 185 Temperature: 1.150000 Total energy: -575.797293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.797293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.967612 (E_RNA) where: Base-Base interactions energy: -420.180 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.006 local terms energy: -155.781336 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -48.399 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: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -554.834430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.834430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.968696 (E_RNA) where: Base-Base interactions energy: -406.994 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.001 local terms energy: -148.974057 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -47.416 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: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -524.777944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.777944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.307343 (E_RNA) where: Base-Base interactions energy: -397.474 where: short stacking energy: -143.222 Base-Backbone interact. energy: -0.507 local terms energy: -127.988216 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -488.833385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.833385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.205888 (E_RNA) where: Base-Base interactions energy: -369.238 where: short stacking energy: -131.610 Base-Backbone interact. energy: 2.097 local terms energy: -128.065010 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -486.212560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.212560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.141777 (E_RNA) where: Base-Base interactions energy: -371.410 where: short stacking energy: -136.929 Base-Backbone interact. energy: -0.645 local terms energy: -115.086306 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -36.126 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: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -605.306749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.306749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.628623 (E_RNA) where: Base-Base interactions energy: -443.964 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.002 local terms energy: -161.662632 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -601.765950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.765950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.216856 (E_RNA) where: Base-Base interactions energy: -440.255 where: short stacking energy: -170.132 Base-Backbone interact. energy: -0.004 local terms energy: -161.957488 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -597.986968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.986968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.166326 (E_RNA) where: Base-Base interactions energy: -430.240 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.001 local terms energy: -167.925155 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -580.474485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.474485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.792783 (E_RNA) where: Base-Base interactions energy: -424.570 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.004 local terms energy: -156.516138 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -581.092578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.092578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.319055 (E_RNA) where: Base-Base interactions energy: -424.843 where: short stacking energy: -159.476 Base-Backbone interact. energy: 0.041 local terms energy: -156.666986 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -549.702344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.702344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.276669 (E_RNA) where: Base-Base interactions energy: -394.238 where: short stacking energy: -143.375 Base-Backbone interact. energy: -1.144 local terms energy: -154.893977 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -545.019168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.019168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.554905 (E_RNA) where: Base-Base interactions energy: -408.520 where: short stacking energy: -152.853 Base-Backbone interact. energy: 1.490 local terms energy: -139.646944 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -502.673922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.673922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.837643 (E_RNA) where: Base-Base interactions energy: -385.159 where: short stacking energy: -134.533 Base-Backbone interact. energy: -0.424 local terms energy: -118.606769 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -503.146519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.146519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.784929 (E_RNA) where: Base-Base interactions energy: -386.978 where: short stacking energy: -138.343 Base-Backbone interact. energy: 2.251 local terms energy: -120.057971 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -489.117943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.117943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.990084 (E_RNA) where: Base-Base interactions energy: -364.117 where: short stacking energy: -131.933 Base-Backbone interact. energy: 1.021 local terms energy: -127.894241 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -609.219068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.219068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.388654 (E_RNA) where: Base-Base interactions energy: -440.154 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.005 local terms energy: -169.229657 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -605.039315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.039315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.219071 (E_RNA) where: Base-Base interactions energy: -439.860 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.001 local terms energy: -165.358574 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -49.526 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -590.662671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.662671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.108001 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.001 local terms energy: -161.385020 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -598.228713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.228713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.689068 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.002 local terms energy: -163.035134 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -572.649851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.649851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.835882 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.157 local terms energy: -149.703605 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -565.359094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.359094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.874283 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.002 local terms energy: -148.006852 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -536.669451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.669451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.110304 (E_RNA) where: Base-Base interactions energy: -396.882 where: short stacking energy: -150.211 Base-Backbone interact. energy: 2.839 local terms energy: -144.067687 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -507.515534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.515534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.809139 (E_RNA) where: Base-Base interactions energy: -378.056 where: short stacking energy: -138.439 Base-Backbone interact. energy: 1.344 local terms energy: -133.096471 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -511.918766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.918766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.529444 (E_RNA) where: Base-Base interactions energy: -388.531 where: short stacking energy: -141.739 Base-Backbone interact. energy: -0.050 local terms energy: -123.948560 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -466.080652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.080652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.867691 (E_RNA) where: Base-Base interactions energy: -342.591 where: short stacking energy: -123.113 Base-Backbone interact. energy: -0.200 local terms energy: -126.076848 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -610.978269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.978269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.132584 (E_RNA) where: Base-Base interactions energy: -441.621 where: short stacking energy: -168.644 Base-Backbone interact. energy: -0.289 local terms energy: -169.222536 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -605.419461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.419461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.659770 (E_RNA) where: Base-Base interactions energy: -443.335 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.041 local terms energy: -162.283084 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -590.918580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.918580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.159698 (E_RNA) where: Base-Base interactions energy: -437.667 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.002 local terms energy: -153.491238 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -584.897804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.897804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.232302 (E_RNA) where: Base-Base interactions energy: -426.825 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.004 local terms energy: -158.402387 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -575.587329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.587329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.606874 (E_RNA) where: Base-Base interactions energy: -427.659 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.001 local terms energy: -147.946781 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -566.355785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.355785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.691154 (E_RNA) where: Base-Base interactions energy: -419.994 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.027 local terms energy: -147.552264 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -525.633008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.633008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.237306 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -137.380 Base-Backbone interact. energy: -1.137 local terms energy: -134.835701 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -36.632 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: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -523.179530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.179530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.216379 (E_RNA) where: Base-Base interactions energy: -384.664 where: short stacking energy: -145.325 Base-Backbone interact. energy: 1.815 local terms energy: -143.366818 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -479.284297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.284297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.821608 (E_RNA) where: Base-Base interactions energy: -355.526 where: short stacking energy: -128.579 Base-Backbone interact. energy: 0.763 local terms energy: -129.058213 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -491.751269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.751269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.141496 (E_RNA) where: Base-Base interactions energy: -365.082 where: short stacking energy: -139.274 Base-Backbone interact. energy: -0.352 local terms energy: -129.707630 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 3.390 (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: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -604.650656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.650656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.088180 (E_RNA) where: Base-Base interactions energy: -441.341 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.000 local terms energy: -163.746935 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -51.582 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: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -593.391353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.391353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.659640 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.001 local terms energy: -159.515741 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -594.499791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.499791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.845595 (E_RNA) where: Base-Base interactions energy: -441.236 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.149 local terms energy: -153.460076 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -575.669988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.669988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.859176 (E_RNA) where: Base-Base interactions energy: -434.154 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.003 local terms energy: -141.701713 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -48.997 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: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -567.031397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.031397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.162476 (E_RNA) where: Base-Base interactions energy: -428.608 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.006 local terms energy: -138.548807 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -558.791302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.791302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.549616 (E_RNA) where: Base-Base interactions energy: -423.420 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.010 local terms energy: -137.921303 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -510.579120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.579120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.368435 (E_RNA) where: Base-Base interactions energy: -378.337 where: short stacking energy: -137.991 Base-Backbone interact. energy: -1.656 local terms energy: -133.740429 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -492.114813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.114813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.241107 (E_RNA) where: Base-Base interactions energy: -368.727 where: short stacking energy: -134.669 Base-Backbone interact. energy: -0.418 local terms energy: -126.096000 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -503.468163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.468163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.635162 (E_RNA) where: Base-Base interactions energy: -376.706 where: short stacking energy: -139.101 Base-Backbone interact. energy: -1.647 local terms energy: -127.282068 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -38.091 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: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -506.725943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.725943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.876861 (E_RNA) where: Base-Base interactions energy: -390.540 where: short stacking energy: -138.463 Base-Backbone interact. energy: 3.383 local terms energy: -124.719401 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -608.415817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.415817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.794308 (E_RNA) where: Base-Base interactions energy: -446.972 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.001 local terms energy: -161.820700 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.852 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: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -593.866444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.866444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.913879 (E_RNA) where: Base-Base interactions energy: -442.964 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.002 local terms energy: -154.935716 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.987 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -588.070460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.070460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.360645 (E_RNA) where: Base-Base interactions energy: -441.634 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.003 local terms energy: -152.225643 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -589.712855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.712855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.062657 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.000 local terms energy: -155.828672 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -47.956 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: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -573.883262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.883262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.179569 (E_RNA) where: Base-Base interactions energy: -423.543 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.001 local terms energy: -151.149280 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -555.689047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.689047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.022723 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.076 local terms energy: -143.589733 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.635 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -520.212752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.212752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.176814 (E_RNA) where: Base-Base interactions energy: -384.239 where: short stacking energy: -143.996 Base-Backbone interact. energy: -1.282 local terms energy: -135.911836 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -511.554921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.554921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.576594 (E_RNA) where: Base-Base interactions energy: -380.965 where: short stacking energy: -135.993 Base-Backbone interact. energy: -0.887 local terms energy: -131.725046 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -505.341767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.341767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.073348 (E_RNA) where: Base-Base interactions energy: -382.619 where: short stacking energy: -132.743 Base-Backbone interact. energy: 0.211 local terms energy: -124.462525 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -517.720643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.720643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.381278 (E_RNA) where: Base-Base interactions energy: -374.118 where: short stacking energy: -139.828 Base-Backbone interact. energy: 1.715 local terms energy: -145.978186 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -607.339459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.339459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.563201 (E_RNA) where: Base-Base interactions energy: -453.490 where: short stacking energy: -170.919 Base-Backbone interact. energy: -0.002 local terms energy: -154.070924 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -48.691 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: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -596.303585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.303585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.608952 (E_RNA) where: Base-Base interactions energy: -432.859 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.002 local terms energy: -164.454063 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -600.339585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.339585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.498202 (E_RNA) where: Base-Base interactions energy: -435.064 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.007 local terms energy: -166.044921 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -583.855941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.855941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.142011 (E_RNA) where: Base-Base interactions energy: -427.461 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.001 local terms energy: -156.679925 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -48.906 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: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -576.496936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.496936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.655794 (E_RNA) where: Base-Base interactions energy: -418.549 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.001 local terms energy: -158.105115 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -568.737362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.737362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.375705 (E_RNA) where: Base-Base interactions energy: -415.560 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.001 local terms energy: -156.186668 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -528.121171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.121171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.606995 (E_RNA) where: Base-Base interactions energy: -387.413 where: short stacking energy: -144.268 Base-Backbone interact. energy: 1.072 local terms energy: -144.265752 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -537.149538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.149538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.423339 (E_RNA) where: Base-Base interactions energy: -397.784 where: short stacking energy: -144.127 Base-Backbone interact. energy: -0.906 local terms energy: -138.733721 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -497.156770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.156770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.319787 (E_RNA) where: Base-Base interactions energy: -369.589 where: short stacking energy: -133.152 Base-Backbone interact. energy: -0.608 local terms energy: -131.123219 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -489.723883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.723883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.149858 (E_RNA) where: Base-Base interactions energy: -366.425 where: short stacking energy: -132.628 Base-Backbone interact. energy: 0.862 local terms energy: -124.587345 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -39.673 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: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -604.236489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.236489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.322041 (E_RNA) where: Base-Base interactions energy: -437.405 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.002 local terms energy: -167.255577 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -608.675953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.675953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.864809 (E_RNA) where: Base-Base interactions energy: -436.784 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.365 local terms energy: -171.715308 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -52.035 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: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -595.505586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.505586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743558 (E_RNA) where: Base-Base interactions energy: -435.111 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.280 local terms energy: -160.352451 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -578.172451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.172451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.266559 (E_RNA) where: Base-Base interactions energy: -431.059 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.007 local terms energy: -147.200974 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -571.179953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.179953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.492241 (E_RNA) where: Base-Base interactions energy: -417.704 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.156 local terms energy: -153.814806 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -564.623694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.623694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.881544 (E_RNA) where: Base-Base interactions energy: -413.963 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.052 local terms energy: -151.463631 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.258 (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: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -514.567710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.567710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.300179 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -146.532 Base-Backbone interact. energy: 3.591 local terms energy: -130.563320 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -506.489411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.489411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.271528 (E_RNA) where: Base-Base interactions energy: -388.097 where: short stacking energy: -143.110 Base-Backbone interact. energy: 1.190 local terms energy: -122.577289 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -498.520492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.520492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.213005 (E_RNA) where: Base-Base interactions energy: -362.277 where: short stacking energy: -126.693 Base-Backbone interact. energy: 0.380 local terms energy: -138.315218 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 1.693 (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: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -481.008983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.008983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.347152 (E_RNA) where: Base-Base interactions energy: -358.087 where: short stacking energy: -125.066 Base-Backbone interact. energy: -0.667 local terms energy: -127.593645 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -601.176486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.176486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.223254 (E_RNA) where: Base-Base interactions energy: -435.194 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.575 local terms energy: -169.196471 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.743 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -599.256557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.256557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.514022 (E_RNA) where: Base-Base interactions energy: -437.855 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.001 local terms energy: -161.657719 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -605.744477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.744477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.151992 (E_RNA) where: Base-Base interactions energy: -440.012 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.000 local terms energy: -166.139831 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -584.674049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.674049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.188995 (E_RNA) where: Base-Base interactions energy: -440.539 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.001 local terms energy: -144.649311 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -592.303382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.303382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.777834 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.249 local terms energy: -162.189449 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -561.064018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.064018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.161970 (E_RNA) where: Base-Base interactions energy: -411.721 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.040 local terms energy: -149.400791 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -47.956 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: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -512.561959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.561959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.774492 (E_RNA) where: Base-Base interactions energy: -374.977 where: short stacking energy: -137.232 Base-Backbone interact. energy: -0.291 local terms energy: -141.506530 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -507.322027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.322027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.283995 (E_RNA) where: Base-Base interactions energy: -376.332 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.740 local terms energy: -132.212815 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -501.458133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.458133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.496311 (E_RNA) where: Base-Base interactions energy: -374.176 where: short stacking energy: -134.989 Base-Backbone interact. energy: -0.463 local terms energy: -129.857192 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -479.792691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.792691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.819416 (E_RNA) where: Base-Base interactions energy: -352.303 where: short stacking energy: -126.414 Base-Backbone interact. energy: -0.757 local terms energy: -135.759937 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 9.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -605.585435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.585435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.852038 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.001 local terms energy: -168.904483 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -50.344 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: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -600.710432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.710432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.908658 (E_RNA) where: Base-Base interactions energy: -442.241 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.002 local terms energy: -158.693888 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -596.985414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.985414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.049291 (E_RNA) where: Base-Base interactions energy: -439.176 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.001 local terms energy: -157.872563 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -53.840 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: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -579.483413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.483413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.812801 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.007 local terms energy: -158.702906 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -49.856 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: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -584.217833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.217833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.438311 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.297 local terms energy: -158.680251 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -569.258553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.258553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.432096 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.005 local terms energy: -142.462824 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -511.117677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.117677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.148314 (E_RNA) where: Base-Base interactions energy: -386.682 where: short stacking energy: -131.478 Base-Backbone interact. energy: 1.281 local terms energy: -126.747282 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -510.767570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.767570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.627179 (E_RNA) where: Base-Base interactions energy: -376.886 where: short stacking energy: -140.912 Base-Backbone interact. energy: 0.092 local terms energy: -138.832981 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -500.164531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.164531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.923061 (E_RNA) where: Base-Base interactions energy: -383.472 where: short stacking energy: -141.905 Base-Backbone interact. energy: -0.846 local terms energy: -117.605626 where: bonds (distance) C4'-P energy: -8.016 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 1.759 (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: 194 Temperature: 1.350000 Total energy: -482.141552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.141552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.514906 (E_RNA) where: Base-Base interactions energy: -370.885 where: short stacking energy: -134.052 Base-Backbone interact. energy: -1.185 local terms energy: -111.445165 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -610.521618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.521618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.714082 (E_RNA) where: Base-Base interactions energy: -444.046 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.164 local terms energy: -166.503396 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -596.218237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.218237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.681249 (E_RNA) where: Base-Base interactions energy: -436.717 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.004 local terms energy: -160.556393 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -593.670394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.670394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.060278 (E_RNA) where: Base-Base interactions energy: -440.120 where: short stacking energy: -168.446 Base-Backbone interact. energy: -0.288 local terms energy: -153.687695 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -584.830459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.830459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.096749 (E_RNA) where: Base-Base interactions energy: -427.473 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.001 local terms energy: -157.623259 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -48.808 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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -574.171635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.171635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.497678 (E_RNA) where: Base-Base interactions energy: -421.320 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.170 local terms energy: -153.567987 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -576.809546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.809546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.494026 (E_RNA) where: Base-Base interactions energy: -425.012 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.001 local terms energy: -152.481012 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -507.566761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.566761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.713851 (E_RNA) where: Base-Base interactions energy: -368.397 where: short stacking energy: -131.511 Base-Backbone interact. energy: -0.146 local terms energy: -141.171433 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -35.509 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: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -499.621432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.621432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.009042 (E_RNA) where: Base-Base interactions energy: -380.248 where: short stacking energy: -139.669 Base-Backbone interact. energy: 3.975 local terms energy: -123.735796 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -519.725583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.725583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.153312 (E_RNA) where: Base-Base interactions energy: -389.712 where: short stacking energy: -142.923 Base-Backbone interact. energy: -0.971 local terms energy: -132.469607 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -471.441769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.441769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.926962 (E_RNA) where: Base-Base interactions energy: -359.024 where: short stacking energy: -136.023 Base-Backbone interact. energy: -0.700 local terms energy: -118.203411 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 6.485 (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: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -603.178835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.178835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.495145 (E_RNA) where: Base-Base interactions energy: -439.986 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.002 local terms energy: -163.507407 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -599.524891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.524891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.016939 (E_RNA) where: Base-Base interactions energy: -440.020 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.009 local terms energy: -159.987844 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -50.224 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: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -607.468619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.468619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.627663 (E_RNA) where: Base-Base interactions energy: -445.820 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.435 local terms energy: -162.482755 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -585.827569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.827569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.842027 (E_RNA) where: Base-Base interactions energy: -433.738 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.012 local terms energy: -152.091778 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -48.811 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: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -569.011573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.011573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.456536 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -154.550 Base-Backbone interact. energy: -0.001 local terms energy: -150.804987 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -546.366376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.366376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.561465 (E_RNA) where: Base-Base interactions energy: -408.277 where: short stacking energy: -146.902 Base-Backbone interact. energy: -0.132 local terms energy: -138.151727 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -42.730 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: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -516.106987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.106987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.069741 (E_RNA) where: Base-Base interactions energy: -382.864 where: short stacking energy: -138.982 Base-Backbone interact. energy: 1.603 local terms energy: -135.809243 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -501.121650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.121650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.070253 (E_RNA) where: Base-Base interactions energy: -371.896 where: short stacking energy: -141.056 Base-Backbone interact. energy: 1.221 local terms energy: -131.395892 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -490.549536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.549536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.811503 (E_RNA) where: Base-Base interactions energy: -377.990 where: short stacking energy: -141.027 Base-Backbone interact. energy: -0.211 local terms energy: -113.610467 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -34.890 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: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -500.795918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.795918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.620557 (E_RNA) where: Base-Base interactions energy: -373.860 where: short stacking energy: -141.078 Base-Backbone interact. energy: -0.819 local terms energy: -128.941753 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -596.375870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.375870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.500804 (E_RNA) where: Base-Base interactions energy: -439.050 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.005 local terms energy: -157.445136 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -596.407833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.407833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.752008 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.213 local terms energy: -159.662248 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -587.175518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.175518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.446141 (E_RNA) where: Base-Base interactions energy: -436.114 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.000 local terms energy: -154.687700 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -579.974791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.974791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.355580 (E_RNA) where: Base-Base interactions energy: -432.174 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.001 local terms energy: -148.180483 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -583.144125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.144125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.505436 (E_RNA) where: Base-Base interactions energy: -417.288 where: short stacking energy: -154.445 Base-Backbone interact. energy: 0.991 local terms energy: -167.208546 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -543.454094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.454094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.513239 (E_RNA) where: Base-Base interactions energy: -410.193 where: short stacking energy: -154.125 Base-Backbone interact. energy: -0.031 local terms energy: -134.289896 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -503.172969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.172969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.840001 (E_RNA) where: Base-Base interactions energy: -368.231 where: short stacking energy: -139.919 Base-Backbone interact. energy: -0.318 local terms energy: -137.290905 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -498.032254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.032254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.095349 (E_RNA) where: Base-Base interactions energy: -371.938 where: short stacking energy: -141.090 Base-Backbone interact. energy: 0.201 local terms energy: -128.358349 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -36.276 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: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -490.791716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.791716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.661960 (E_RNA) where: Base-Base interactions energy: -371.936 where: short stacking energy: -134.578 Base-Backbone interact. energy: 5.246 local terms energy: -124.971300 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -490.880489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.880489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.587117 (E_RNA) where: Base-Base interactions energy: -373.847 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.282 local terms energy: -121.457387 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -599.994424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.994424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.053423 (E_RNA) where: Base-Base interactions energy: -440.272 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.002 local terms energy: -159.779524 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -52.269 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: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -600.782207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.782207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.103079 (E_RNA) where: Base-Base interactions energy: -430.777 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.000 local terms energy: -170.325873 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -49.950 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: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -594.176980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.176980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.218253 (E_RNA) where: Base-Base interactions energy: -435.541 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.001 local terms energy: -158.676678 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -581.881683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.881683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.028209 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.003 local terms energy: -164.428223 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -585.304596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.304596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.620620 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.004 local terms energy: -160.345677 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -566.196739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.196739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.472905 (E_RNA) where: Base-Base interactions energy: -417.914 where: short stacking energy: -153.692 Base-Backbone interact. energy: 0.129 local terms energy: -148.687249 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -516.010229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.010229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.293294 (E_RNA) where: Base-Base interactions energy: -388.082 where: short stacking energy: -139.121 Base-Backbone interact. energy: -0.471 local terms energy: -128.740430 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -525.321318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.321318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.685799 (E_RNA) where: Base-Base interactions energy: -391.180 where: short stacking energy: -143.570 Base-Backbone interact. energy: 0.500 local terms energy: -136.006569 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -500.051173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.051173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.273108 (E_RNA) where: Base-Base interactions energy: -367.789 where: short stacking energy: -131.301 Base-Backbone interact. energy: -0.293 local terms energy: -135.191208 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -466.758516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.758516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.217881 (E_RNA) where: Base-Base interactions energy: -347.732 where: short stacking energy: -124.815 Base-Backbone interact. energy: -0.462 local terms energy: -123.023211 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -599.274853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.274853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.673896 (E_RNA) where: Base-Base interactions energy: -441.575 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.402 local terms energy: -157.697265 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -602.679498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.679498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.763027 (E_RNA) where: Base-Base interactions energy: -441.659 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.007 local terms energy: -161.097097 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -593.091875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.091875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.394566 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.153 local terms energy: -164.929737 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -582.950385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.950385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.128362 (E_RNA) where: Base-Base interactions energy: -425.864 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.293 local terms energy: -158.006427 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -591.637680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.637680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.836039 (E_RNA) where: Base-Base interactions energy: -435.470 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.239 local terms energy: -157.098135 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -570.611825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.611825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.192223 (E_RNA) where: Base-Base interactions energy: -411.427 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.002 local terms energy: -159.984074 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -516.822418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.822418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.763097 (E_RNA) where: Base-Base interactions energy: -387.940 where: short stacking energy: -138.550 Base-Backbone interact. energy: 0.429 local terms energy: -130.252071 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -502.375498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.375498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.865422 (E_RNA) where: Base-Base interactions energy: -380.482 where: short stacking energy: -135.837 Base-Backbone interact. energy: -0.185 local terms energy: -125.198390 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -501.376435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.376435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.499155 (E_RNA) where: Base-Base interactions energy: -377.033 where: short stacking energy: -131.348 Base-Backbone interact. energy: -1.985 local terms energy: -123.481413 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -483.823338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.823338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.336078 (E_RNA) where: Base-Base interactions energy: -363.740 where: short stacking energy: -137.518 Base-Backbone interact. energy: -0.480 local terms energy: -121.116150 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -609.669337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.669337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.111023 (E_RNA) where: Base-Base interactions energy: -446.928 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.163 local terms energy: -163.019870 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.316 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: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -597.114024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.114024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.395201 (E_RNA) where: Base-Base interactions energy: -443.253 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.003 local terms energy: -154.139910 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -600.837862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.837862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.292076 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.006 local terms energy: -163.165026 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -594.371973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.371973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.773124 (E_RNA) where: Base-Base interactions energy: -429.484 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.003 local terms energy: -165.496219 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -572.526218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.526218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.767598 (E_RNA) where: Base-Base interactions energy: -432.340 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.095 local terms energy: -141.841791 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.241 (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: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -558.322275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.322275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.719560 (E_RNA) where: Base-Base interactions energy: -421.447 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.009 local terms energy: -138.237955 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -507.174886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.174886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.993847 (E_RNA) where: Base-Base interactions energy: -383.458 where: short stacking energy: -138.956 Base-Backbone interact. energy: -1.937 local terms energy: -123.598610 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -514.128790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.128790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.809771 (E_RNA) where: Base-Base interactions energy: -390.290 where: short stacking energy: -144.088 Base-Backbone interact. energy: -0.994 local terms energy: -123.526505 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -489.545597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.545597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.420183 (E_RNA) where: Base-Base interactions energy: -364.201 where: short stacking energy: -132.981 Base-Backbone interact. energy: 0.009 local terms energy: -127.227532 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 1.875 (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: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -469.941537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.941537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.726838 (E_RNA) where: Base-Base interactions energy: -358.032 where: short stacking energy: -125.489 Base-Backbone interact. energy: 1.418 local terms energy: -115.112676 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -39.302 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: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -616.491646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.491646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.946908 (E_RNA) where: Base-Base interactions energy: -440.211 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.001 local terms energy: -176.735299 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -53.067 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -603.144117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.144117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.551331 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.061 local terms energy: -165.315702 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -592.400451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.400451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.695575 (E_RNA) where: Base-Base interactions energy: -431.696 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.003 local terms energy: -160.997282 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -584.257118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.257118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.527914 (E_RNA) where: Base-Base interactions energy: -425.808 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.172 local terms energy: -158.547616 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -50.682 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: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -576.957644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.957644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.215526 (E_RNA) where: Base-Base interactions energy: -428.794 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.001 local terms energy: -148.420574 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.961 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: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -569.155453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.155453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.553986 (E_RNA) where: Base-Base interactions energy: -417.504 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.016 local terms energy: -152.034195 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -49.725 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: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -503.084785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.084785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.092766 (E_RNA) where: Base-Base interactions energy: -372.458 where: short stacking energy: -136.311 Base-Backbone interact. energy: 0.279 local terms energy: -131.913919 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -499.877578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.877578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.406922 (E_RNA) where: Base-Base interactions energy: -362.535 where: short stacking energy: -132.722 Base-Backbone interact. energy: -1.214 local terms energy: -138.657313 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -496.352417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.352417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.930413 (E_RNA) where: Base-Base interactions energy: -371.800 where: short stacking energy: -132.725 Base-Backbone interact. energy: -0.824 local terms energy: -126.307061 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -477.395798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.395798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.994895 (E_RNA) where: Base-Base interactions energy: -362.864 where: short stacking energy: -127.254 Base-Backbone interact. energy: 1.433 local terms energy: -117.564252 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -609.762794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.762794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.904909 (E_RNA) where: Base-Base interactions energy: -436.700 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.012 local terms energy: -173.193714 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -52.335 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -600.804205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.804205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.938612 (E_RNA) where: Base-Base interactions energy: -441.562 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.030 local terms energy: -159.612368 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -593.485331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.485331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073911 (E_RNA) where: Base-Base interactions energy: -432.624 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.240 local terms energy: -161.210157 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -586.376139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.376139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.642575 (E_RNA) where: Base-Base interactions energy: -426.334 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.003 local terms energy: -160.305763 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -46.675 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: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -585.089370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.089370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.575572 (E_RNA) where: Base-Base interactions energy: -426.226 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.014 local terms energy: -159.335477 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -48.788 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: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -582.902473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.902473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.384859 (E_RNA) where: Base-Base interactions energy: -423.921 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.008 local terms energy: -159.456123 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -49.547 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: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -506.559477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.559477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.466004 (E_RNA) where: Base-Base interactions energy: -390.738 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.699 local terms energy: -118.029240 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -36.141 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: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -497.658709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.658709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.159944 (E_RNA) where: Base-Base interactions energy: -383.435 where: short stacking energy: -137.335 Base-Backbone interact. energy: -0.189 local terms energy: -117.536443 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -492.240933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.240933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.760528 (E_RNA) where: Base-Base interactions energy: -374.202 where: short stacking energy: -131.561 Base-Backbone interact. energy: -0.767 local terms energy: -124.791808 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 7.520 (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: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -469.024501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.024501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.947174 (E_RNA) where: Base-Base interactions energy: -352.656 where: short stacking energy: -127.228 Base-Backbone interact. energy: 2.566 local terms energy: -120.857351 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -604.121469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.121469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.294407 (E_RNA) where: Base-Base interactions energy: -448.947 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.213 local terms energy: -155.134421 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -611.295538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.295538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.423791 (E_RNA) where: Base-Base interactions energy: -442.682 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.006 local terms energy: -168.736045 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -596.692763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.692763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.775269 (E_RNA) where: Base-Base interactions energy: -441.175 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.004 local terms energy: -155.692272 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -580.789365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.789365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.145837 (E_RNA) where: Base-Base interactions energy: -421.339 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.065 local terms energy: -159.741180 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -50.773 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: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -584.832458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.832458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.309712 (E_RNA) where: Base-Base interactions energy: -430.904 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.001 local terms energy: -155.021618 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -506.057520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.057520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.315791 (E_RNA) where: Base-Base interactions energy: -377.558 where: short stacking energy: -137.514 Base-Backbone interact. energy: -0.655 local terms energy: -130.102108 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -567.279172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.279172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.511776 (E_RNA) where: Base-Base interactions energy: -416.754 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.029 local terms energy: -150.728527 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -500.402485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.402485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.384479 (E_RNA) where: Base-Base interactions energy: -387.154 where: short stacking energy: -141.098 Base-Backbone interact. energy: 0.229 local terms energy: -115.459792 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -7.711 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -36.627 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: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -505.728056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.728056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.468976 (E_RNA) where: Base-Base interactions energy: -372.039 where: short stacking energy: -135.730 Base-Backbone interact. energy: -0.736 local terms energy: -134.693839 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -462.904422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.904422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.996619 (E_RNA) where: Base-Base interactions energy: -350.035 where: short stacking energy: -131.809 Base-Backbone interact. energy: -0.149 local terms energy: -114.812550 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -32.553 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: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -600.138276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.138276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.248881 (E_RNA) where: Base-Base interactions energy: -433.418 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.280 local terms energy: -166.853517 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -599.031130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.031130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.298290 (E_RNA) where: Base-Base interactions energy: -437.771 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.035 local terms energy: -161.493162 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -50.276 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: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -589.520137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.520137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.989646 (E_RNA) where: Base-Base interactions energy: -427.723 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.614 local terms energy: -163.038352 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -592.872744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.872744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.082637 (E_RNA) where: Base-Base interactions energy: -435.204 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.018 local terms energy: -158.251128 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -545.325489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.325489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.572748 (E_RNA) where: Base-Base interactions energy: -401.048 where: short stacking energy: -143.045 Base-Backbone interact. energy: -1.650 local terms energy: -147.874302 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -570.617801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.617801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.032471 (E_RNA) where: Base-Base interactions energy: -417.801 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.291 local terms energy: -153.840282 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -578.378305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.378305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.756365 (E_RNA) where: Base-Base interactions energy: -423.668 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.001 local terms energy: -155.087483 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -505.230969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.230969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.886823 (E_RNA) where: Base-Base interactions energy: -378.781 where: short stacking energy: -141.842 Base-Backbone interact. energy: 1.190 local terms energy: -130.295396 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -489.840252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.840252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.461438 (E_RNA) where: Base-Base interactions energy: -360.564 where: short stacking energy: -132.759 Base-Backbone interact. energy: -0.839 local terms energy: -131.214805 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -463.729892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.729892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.529838 (E_RNA) where: Base-Base interactions energy: -353.059 where: short stacking energy: -134.684 Base-Backbone interact. energy: -0.662 local terms energy: -115.808708 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -602.600354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.600354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.050706 (E_RNA) where: Base-Base interactions energy: -444.857 where: short stacking energy: -169.695 Base-Backbone interact. energy: 0.128 local terms energy: -158.321820 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -49.724 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: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -595.631275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.631275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.818011 (E_RNA) where: Base-Base interactions energy: -443.396 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.001 local terms energy: -152.421042 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -599.209662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.209662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.267860 (E_RNA) where: Base-Base interactions energy: -439.422 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.003 local terms energy: -159.842932 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -50.410 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: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -586.314037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.314037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.473292 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.000 local terms energy: -151.328858 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -50.672 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: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -546.669895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.669895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.506064 (E_RNA) where: Base-Base interactions energy: -407.808 where: short stacking energy: -146.461 Base-Backbone interact. energy: 3.185 local terms energy: -142.883736 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -564.209933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.209933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.975607 (E_RNA) where: Base-Base interactions energy: -417.303 where: short stacking energy: -154.144 Base-Backbone interact. energy: -0.001 local terms energy: -147.671377 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -555.391763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.391763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.686398 (E_RNA) where: Base-Base interactions energy: -409.617 where: short stacking energy: -150.764 Base-Backbone interact. energy: -0.001 local terms energy: -147.893896 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -486.328638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.328638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.002617 (E_RNA) where: Base-Base interactions energy: -355.763 where: short stacking energy: -129.147 Base-Backbone interact. energy: -0.671 local terms energy: -132.568125 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -37.535 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: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -500.143998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.143998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.865532 (E_RNA) where: Base-Base interactions energy: -377.793 where: short stacking energy: -135.141 Base-Backbone interact. energy: 0.740 local terms energy: -123.812253 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -472.681405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.681405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.695475 (E_RNA) where: Base-Base interactions energy: -354.241 where: short stacking energy: -127.031 Base-Backbone interact. energy: -0.286 local terms energy: -124.168806 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -599.988297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.988297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.384614 (E_RNA) where: Base-Base interactions energy: -441.271 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.000 local terms energy: -159.113630 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -597.901614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.901614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.014331 (E_RNA) where: Base-Base interactions energy: -431.087 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.125 local terms energy: -166.802349 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -594.872201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.872201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.987374 (E_RNA) where: Base-Base interactions energy: -435.714 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.000 local terms energy: -159.272720 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -591.024032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.024032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.282504 (E_RNA) where: Base-Base interactions energy: -427.102 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.013 local terms energy: -164.644460 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -578.020304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.020304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.097763 (E_RNA) where: Base-Base interactions energy: -428.113 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.001 local terms energy: -149.983824 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -527.579987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.579987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.869820 (E_RNA) where: Base-Base interactions energy: -391.420 where: short stacking energy: -140.351 Base-Backbone interact. energy: -1.564 local terms energy: -138.583715 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -562.606802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.606802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.058756 (E_RNA) where: Base-Base interactions energy: -413.913 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.002 local terms energy: -149.143716 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -51.085 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: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -509.095341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.095341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.232376 (E_RNA) where: Base-Base interactions energy: -390.179 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.337 local terms energy: -119.716914 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -36.966 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: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -484.520673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.520673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.464450 (E_RNA) where: Base-Base interactions energy: -362.333 where: short stacking energy: -136.871 Base-Backbone interact. energy: -0.128 local terms energy: -126.002559 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -482.346855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.346855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.123960 (E_RNA) where: Base-Base interactions energy: -357.035 where: short stacking energy: -131.985 Base-Backbone interact. energy: -0.190 local terms energy: -126.899178 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -614.083056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.083056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.290797 (E_RNA) where: Base-Base interactions energy: -446.483 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.334 local terms energy: -167.473777 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -606.983561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.983561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.186888 (E_RNA) where: Base-Base interactions energy: -436.870 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.000 local terms energy: -170.316678 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -599.829366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.829366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.000414 (E_RNA) where: Base-Base interactions energy: -437.063 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.239 local terms energy: -162.698178 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -584.955050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.955050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.490505 (E_RNA) where: Base-Base interactions energy: -433.227 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.001 local terms energy: -152.262311 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -586.206507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.206507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.928621 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.004 local terms energy: -156.506391 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -574.946132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.946132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.178722 (E_RNA) where: Base-Base interactions energy: -421.658 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.001 local terms energy: -154.322423 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -523.381467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.381467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.884860 (E_RNA) where: Base-Base interactions energy: -398.877 where: short stacking energy: -144.100 Base-Backbone interact. energy: 1.366 local terms energy: -126.374195 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -493.786468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.786468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.621345 (E_RNA) where: Base-Base interactions energy: -368.703 where: short stacking energy: -135.215 Base-Backbone interact. energy: 0.932 local terms energy: -127.850406 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -494.705056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.705056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.105538 (E_RNA) where: Base-Base interactions energy: -368.762 where: short stacking energy: -134.194 Base-Backbone interact. energy: -0.890 local terms energy: -126.453756 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -454.402424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.402424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.799091 (E_RNA) where: Base-Base interactions energy: -340.472 where: short stacking energy: -128.521 Base-Backbone interact. energy: 2.126 local terms energy: -123.453361 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 7.397 (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: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -605.898332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.898332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.138620 (E_RNA) where: Base-Base interactions energy: -444.925 where: short stacking energy: -172.480 Base-Backbone interact. energy: -0.163 local terms energy: -161.050496 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.825 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: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -597.014862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.014862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.500815 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.013 local terms energy: -164.107570 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -48.030 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: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -590.081084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.081084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.488164 (E_RNA) where: Base-Base interactions energy: -438.866 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.044 local terms energy: -151.578876 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -588.455839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.455839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982919 (E_RNA) where: Base-Base interactions energy: -431.258 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.015 local terms energy: -157.710095 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -577.018475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.018475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.135624 (E_RNA) where: Base-Base interactions energy: -423.924 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.002 local terms energy: -153.209877 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -50.611 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: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -573.654594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.654594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.219279 (E_RNA) where: Base-Base interactions energy: -419.193 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.006 local terms energy: -155.019534 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -50.852 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: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -507.989658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.989658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.970206 (E_RNA) where: Base-Base interactions energy: -382.449 where: short stacking energy: -133.540 Base-Backbone interact. energy: -1.679 local terms energy: -127.842311 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 3.981 (S_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: 208 Temperature: 1.250000 Total energy: -485.890439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.890439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.646215 (E_RNA) where: Base-Base interactions energy: -365.425 where: short stacking energy: -133.104 Base-Backbone interact. energy: -0.018 local terms energy: -126.203630 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -459.643179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.643179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.826979 (E_RNA) where: Base-Base interactions energy: -334.766 where: short stacking energy: -122.252 Base-Backbone interact. energy: 0.781 local terms energy: -127.842798 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -495.660084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.660084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.829991 (E_RNA) where: Base-Base interactions energy: -368.565 where: short stacking energy: -141.414 Base-Backbone interact. energy: 0.416 local terms energy: -132.681257 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -609.168750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.168750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.447729 (E_RNA) where: Base-Base interactions energy: -446.244 where: short stacking energy: -171.307 Base-Backbone interact. energy: -0.002 local terms energy: -163.202114 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -50.051 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: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -593.024095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.024095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.560118 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.331 local terms energy: -165.404431 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -580.868490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.868490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.191204 (E_RNA) where: Base-Base interactions energy: -422.322 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.001 local terms energy: -158.868186 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -594.645113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.645113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.762409 (E_RNA) where: Base-Base interactions energy: -443.115 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.003 local terms energy: -151.644637 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -50.006 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: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -575.057114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.057114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.307125 (E_RNA) where: Base-Base interactions energy: -416.232 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.133 local terms energy: -158.942339 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -49.944 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: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -562.576548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.576548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.284400 (E_RNA) where: Base-Base interactions energy: -414.177 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.002 local terms energy: -149.105681 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -521.788775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.788775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.194108 (E_RNA) where: Base-Base interactions energy: -387.558 where: short stacking energy: -140.754 Base-Backbone interact. energy: -0.134 local terms energy: -135.502715 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -490.582458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.582458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.153901 (E_RNA) where: Base-Base interactions energy: -372.535 where: short stacking energy: -133.823 Base-Backbone interact. energy: -0.014 local terms energy: -119.605233 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -471.905812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.905812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.197039 (E_RNA) where: Base-Base interactions energy: -359.261 where: short stacking energy: -127.958 Base-Backbone interact. energy: 0.334 local terms energy: -117.269983 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -498.570371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.570371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.544865 (E_RNA) where: Base-Base interactions energy: -371.184 where: short stacking energy: -140.270 Base-Backbone interact. energy: -0.725 local terms energy: -127.636153 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -601.376623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.376623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.842661 (E_RNA) where: Base-Base interactions energy: -437.483 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.000 local terms energy: -164.359464 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -600.470656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.470656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.124276 (E_RNA) where: Base-Base interactions energy: -436.759 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.001 local terms energy: -164.363909 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -594.002176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.002176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.324945 (E_RNA) where: Base-Base interactions energy: -435.798 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.001 local terms energy: -158.526291 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -587.646672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.646672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.106061 (E_RNA) where: Base-Base interactions energy: -431.252 where: short stacking energy: -167.322 Base-Backbone interact. energy: -0.001 local terms energy: -156.852967 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -582.462621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.462621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.947177 (E_RNA) where: Base-Base interactions energy: -434.116 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.126 local terms energy: -148.704295 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -572.951018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.951018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.160101 (E_RNA) where: Base-Base interactions energy: -418.755 where: short stacking energy: -154.359 Base-Backbone interact. energy: -0.213 local terms energy: -154.192080 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -534.693494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.693494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.109821 (E_RNA) where: Base-Base interactions energy: -399.052 where: short stacking energy: -142.520 Base-Backbone interact. energy: -0.861 local terms energy: -135.197266 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -500.792987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.792987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.110757 (E_RNA) where: Base-Base interactions energy: -376.596 where: short stacking energy: -140.823 Base-Backbone interact. energy: -0.707 local terms energy: -124.808240 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -524.607689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.607689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.763431 (E_RNA) where: Base-Base interactions energy: -386.838 where: short stacking energy: -142.278 Base-Backbone interact. energy: -0.264 local terms energy: -138.661591 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -40.433 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: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -471.985461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.985461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.022499 (E_RNA) where: Base-Base interactions energy: -345.073 where: short stacking energy: -129.646 Base-Backbone interact. energy: -0.647 local terms energy: -129.302019 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -605.413135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.413135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.797566 (E_RNA) where: Base-Base interactions energy: -440.275 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.001 local terms energy: -165.521995 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -51.128 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: 211 Temperature: 0.950000 Total energy: -609.260855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.260855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.458712 (E_RNA) where: Base-Base interactions energy: -444.627 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.001 local terms energy: -164.830643 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -50.790 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: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -587.636154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.636154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.959356 (E_RNA) where: Base-Base interactions energy: -426.215 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.003 local terms energy: -161.741602 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -592.303935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.303935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.651250 (E_RNA) where: Base-Base interactions energy: -438.123 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.012 local terms energy: -154.516626 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -49.786 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: 211 Temperature: 1.100000 Total energy: -580.500442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.500442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.712766 (E_RNA) where: Base-Base interactions energy: -424.463 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.631 local terms energy: -155.618076 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.422 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: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -532.521641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.521641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.693658 (E_RNA) where: Base-Base interactions energy: -400.529 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.471 local terms energy: -135.694003 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 4.172 (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: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -568.611217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.611217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.826624 (E_RNA) where: Base-Base interactions energy: -419.329 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.001 local terms energy: -150.001563 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -524.993780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.993780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.001806 (E_RNA) where: Base-Base interactions energy: -393.932 where: short stacking energy: -139.592 Base-Backbone interact. energy: 0.056 local terms energy: -132.125226 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -499.418036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.418036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.391622 (E_RNA) where: Base-Base interactions energy: -366.980 where: short stacking energy: -133.129 Base-Backbone interact. energy: -0.164 local terms energy: -134.913244 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -453.106608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.106608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.447460 (E_RNA) where: Base-Base interactions energy: -344.900 where: short stacking energy: -133.429 Base-Backbone interact. energy: -0.839 local terms energy: -118.707579 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 11.341 (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: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -606.201455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.201455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.573206 (E_RNA) where: Base-Base interactions energy: -444.419 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.001 local terms energy: -162.153846 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -605.730729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.730729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.845996 (E_RNA) where: Base-Base interactions energy: -443.954 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.000 local terms energy: -162.517681 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -591.372349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.372349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.740694 (E_RNA) where: Base-Base interactions energy: -431.804 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.043 local terms energy: -159.894207 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -586.116654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.116654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.279774 (E_RNA) where: Base-Base interactions energy: -432.009 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.001 local terms energy: -155.109434 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -580.212543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.212543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.645046 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.015 local terms energy: -149.533398 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -523.421139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.421139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.657228 (E_RNA) where: Base-Base interactions energy: -389.773 where: short stacking energy: -144.165 Base-Backbone interact. energy: 0.023 local terms energy: -136.907093 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -576.752022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.752022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.376355 (E_RNA) where: Base-Base interactions energy: -429.191 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.001 local terms energy: -148.185053 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -519.913031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.913031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.596579 (E_RNA) where: Base-Base interactions energy: -401.758 where: short stacking energy: -141.115 Base-Backbone interact. energy: 0.623 local terms energy: -119.461599 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -486.831218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.831218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.583334 (E_RNA) where: Base-Base interactions energy: -352.928 where: short stacking energy: -128.599 Base-Backbone interact. energy: 0.556 local terms energy: -136.308700 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -446.097305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.097305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.100410 (E_RNA) where: Base-Base interactions energy: -335.787 where: short stacking energy: -118.437 Base-Backbone interact. energy: -0.656 local terms energy: -118.657230 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 9.003 (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: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -609.197637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.197637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.641642 (E_RNA) where: Base-Base interactions energy: -452.177 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.006 local terms energy: -158.085937 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -604.069216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.069216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.261970 (E_RNA) where: Base-Base interactions energy: -444.174 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.001 local terms energy: -160.087652 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -595.001976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.001976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.174569 (E_RNA) where: Base-Base interactions energy: -436.527 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.001 local terms energy: -158.646756 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -583.177770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.177770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.816317 (E_RNA) where: Base-Base interactions energy: -425.064 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.003 local terms energy: -158.991531 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -574.975719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.975719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.431463 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.003 local terms energy: -149.338617 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -575.950091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.950091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.384425 (E_RNA) where: Base-Base interactions energy: -423.033 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.000 local terms energy: -153.351234 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -532.527286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.527286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.355165 (E_RNA) where: Base-Base interactions energy: -399.913 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.339 local terms energy: -136.102374 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -515.857472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.857472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.275309 (E_RNA) where: Base-Base interactions energy: -375.733 where: short stacking energy: -142.188 Base-Backbone interact. energy: -0.127 local terms energy: -141.415326 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -476.147294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.147294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.986189 (E_RNA) where: Base-Base interactions energy: -361.901 where: short stacking energy: -129.073 Base-Backbone interact. energy: 2.329 local terms energy: -123.546868 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -459.791061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.791061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.672773 (E_RNA) where: Base-Base interactions energy: -350.991 where: short stacking energy: -132.482 Base-Backbone interact. energy: -0.379 local terms energy: -111.302808 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 2.882 (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: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -600.981121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.981121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.194277 (E_RNA) where: Base-Base interactions energy: -434.565 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.611 local terms energy: -166.066304 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -608.094407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.094407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.245163 (E_RNA) where: Base-Base interactions energy: -437.654 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.082 local terms energy: -170.508292 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -596.680937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.680937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.810966 (E_RNA) where: Base-Base interactions energy: -441.289 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.001 local terms energy: -155.521339 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -582.719208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.719208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.111204 (E_RNA) where: Base-Base interactions energy: -434.481 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.047 local terms energy: -148.583885 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -582.216216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.216216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.407372 (E_RNA) where: Base-Base interactions energy: -435.433 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.575 local terms energy: -146.398833 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -567.292807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.292807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.635491 (E_RNA) where: Base-Base interactions energy: -409.809 where: short stacking energy: -152.490 Base-Backbone interact. energy: -0.001 local terms energy: -158.794076 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -532.315567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.315567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.851133 (E_RNA) where: Base-Base interactions energy: -403.519 where: short stacking energy: -141.930 Base-Backbone interact. energy: -0.805 local terms energy: -128.527454 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -35.283 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: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -504.567391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.567391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.227892 (E_RNA) where: Base-Base interactions energy: -383.043 where: short stacking energy: -132.980 Base-Backbone interact. energy: -1.862 local terms energy: -121.323043 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -480.649676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.649676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.322669 (E_RNA) where: Base-Base interactions energy: -369.153 where: short stacking energy: -129.848 Base-Backbone interact. energy: -0.148 local terms energy: -112.021960 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -35.693 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: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -468.989082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.989082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.820573 (E_RNA) where: Base-Base interactions energy: -353.081 where: short stacking energy: -129.948 Base-Backbone interact. energy: -0.380 local terms energy: -120.817155 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -601.961033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.961033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.123709 (E_RNA) where: Base-Base interactions energy: -445.886 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.435 local terms energy: -156.003577 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -603.361987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.361987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.398449 (E_RNA) where: Base-Base interactions energy: -437.359 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.044 local terms energy: -166.042255 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -594.184089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.184089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.339797 (E_RNA) where: Base-Base interactions energy: -444.009 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.013 local terms energy: -150.538489 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -587.075571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.075571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.313637 (E_RNA) where: Base-Base interactions energy: -430.883 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.001 local terms energy: -156.879442 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -576.436750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.436750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.773074 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.003 local terms energy: -147.523305 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -518.101805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.101805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.560393 (E_RNA) where: Base-Base interactions energy: -399.088 where: short stacking energy: -143.034 Base-Backbone interact. energy: 1.297 local terms energy: -121.769342 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -565.862555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.862555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.425047 (E_RNA) where: Base-Base interactions energy: -416.707 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.280 local terms energy: -149.438281 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -45.775 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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -497.646480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.646480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.511572 (E_RNA) where: Base-Base interactions energy: -373.452 where: short stacking energy: -139.178 Base-Backbone interact. energy: 3.711 local terms energy: -130.770467 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -482.092452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.092452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.947676 (E_RNA) where: Base-Base interactions energy: -358.778 where: short stacking energy: -125.775 Base-Backbone interact. energy: -1.880 local terms energy: -127.288881 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -460.666356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.666356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.475016 (E_RNA) where: Base-Base interactions energy: -344.590 where: short stacking energy: -124.031 Base-Backbone interact. energy: -0.979 local terms energy: -122.540080 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -608.712337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.712337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.844411 (E_RNA) where: Base-Base interactions energy: -450.119 where: short stacking energy: -174.158 Base-Backbone interact. energy: -0.003 local terms energy: -158.723124 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -47.173 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: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -598.845806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.845806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.987381 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.042 local terms energy: -163.712320 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -587.008299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.008299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.346026 (E_RNA) where: Base-Base interactions energy: -440.278 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.280 local terms energy: -149.124934 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -587.334074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.334074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.484132 (E_RNA) where: Base-Base interactions energy: -427.577 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.005 local terms energy: -160.230325 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -570.563658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.563658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.810878 (E_RNA) where: Base-Base interactions energy: -427.661 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.006 local terms energy: -143.143573 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -531.708310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.708310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.363509 (E_RNA) where: Base-Base interactions energy: -401.765 where: short stacking energy: -150.606 Base-Backbone interact. energy: 1.296 local terms energy: -133.894659 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -576.318647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.318647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.791984 (E_RNA) where: Base-Base interactions energy: -406.201 where: short stacking energy: -151.639 Base-Backbone interact. energy: -0.003 local terms energy: -170.587956 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -50.059 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: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -497.055020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.055020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.426224 (E_RNA) where: Base-Base interactions energy: -359.282 where: short stacking energy: -128.169 Base-Backbone interact. energy: -0.676 local terms energy: -137.467871 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -492.168507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.168507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.277799 (E_RNA) where: Base-Base interactions energy: -379.779 where: short stacking energy: -135.991 Base-Backbone interact. energy: 2.944 local terms energy: -116.442795 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -491.733736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.733736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.484064 (E_RNA) where: Base-Base interactions energy: -378.047 where: short stacking energy: -136.225 Base-Backbone interact. energy: -0.713 local terms energy: -115.724528 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 2.750 (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: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -609.718674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.718674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.940066 (E_RNA) where: Base-Base interactions energy: -439.783 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.001 local terms energy: -170.156834 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -592.822738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.822738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.940730 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.042 local terms energy: -152.848464 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -589.506847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.506847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.793720 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.001 local terms energy: -157.477943 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -585.354863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.354863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.508178 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.709 local terms energy: -153.937800 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -581.346475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.346475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.579326 (E_RNA) where: Base-Base interactions energy: -416.283 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.000 local terms energy: -165.296129 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -575.277141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.277141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.775997 (E_RNA) where: Base-Base interactions energy: -426.934 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.013 local terms energy: -149.045284 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -536.069100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.069100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.849737 (E_RNA) where: Base-Base interactions energy: -403.974 where: short stacking energy: -154.382 Base-Backbone interact. energy: 0.401 local terms energy: -134.276249 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -503.242053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.242053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.643278 (E_RNA) where: Base-Base interactions energy: -377.549 where: short stacking energy: -140.678 Base-Backbone interact. energy: 3.606 local terms energy: -132.520404 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -473.269353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.269353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.357065 (E_RNA) where: Base-Base interactions energy: -357.205 where: short stacking energy: -135.115 Base-Backbone interact. energy: 0.441 local terms energy: -121.593101 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -505.374974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.374974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.613735 (E_RNA) where: Base-Base interactions energy: -379.117 where: short stacking energy: -130.568 Base-Backbone interact. energy: -1.293 local terms energy: -128.203833 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -604.196416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.196416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.346928 (E_RNA) where: Base-Base interactions energy: -441.120 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.002 local terms energy: -163.224681 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -603.679633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.679633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.839252 (E_RNA) where: Base-Base interactions energy: -442.258 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.006 local terms energy: -161.575572 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -589.999810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.999810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.092950 (E_RNA) where: Base-Base interactions energy: -434.235 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.000 local terms energy: -156.047088 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -588.659000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.659000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.076255 (E_RNA) where: Base-Base interactions energy: -429.378 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.011 local terms energy: -159.686381 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -578.704231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.704231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.870965 (E_RNA) where: Base-Base interactions energy: -425.088 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.158 local terms energy: -153.624745 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -48.843 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: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -567.933358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.933358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.496722 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.008 local terms energy: -139.587286 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -532.076644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.076644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.956352 (E_RNA) where: Base-Base interactions energy: -397.043 where: short stacking energy: -151.047 Base-Backbone interact. energy: -1.698 local terms energy: -134.214927 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -500.280321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.280321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.593669 (E_RNA) where: Base-Base interactions energy: -370.222 where: short stacking energy: -131.546 Base-Backbone interact. energy: -0.712 local terms energy: -133.659118 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -501.372362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.372362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.371897 (E_RNA) where: Base-Base interactions energy: -378.338 where: short stacking energy: -135.170 Base-Backbone interact. energy: -0.504 local terms energy: -126.929385 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -456.939987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.939987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.624928 (E_RNA) where: Base-Base interactions energy: -350.254 where: short stacking energy: -125.602 Base-Backbone interact. energy: -0.231 local terms energy: -113.140366 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -602.760906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.760906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.922488 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.005 local terms energy: -169.993863 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -599.594856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.594856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.004772 (E_RNA) where: Base-Base interactions energy: -435.453 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.211 local terms energy: -164.340891 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -594.990593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.990593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.426389 (E_RNA) where: Base-Base interactions energy: -434.380 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.003 local terms energy: -161.043765 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -51.335 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: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -589.411824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.411824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.729923 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.042 local terms energy: -158.411936 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -49.822 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: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -576.807627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.807627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.331764 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.429 local terms energy: -154.735037 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -50.582 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -570.913914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.913914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.101385 (E_RNA) where: Base-Base interactions energy: -416.604 where: short stacking energy: -156.613 Base-Backbone interact. energy: 0.615 local terms energy: -155.111827 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -537.364416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.364416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.755459 (E_RNA) where: Base-Base interactions energy: -407.324 where: short stacking energy: -149.970 Base-Backbone interact. energy: 1.901 local terms energy: -132.331611 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -533.113542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.113542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.017056 (E_RNA) where: Base-Base interactions energy: -395.151 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.634 local terms energy: -138.232174 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -38.761 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: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -474.153500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.153500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.918438 (E_RNA) where: Base-Base interactions energy: -349.484 where: short stacking energy: -122.353 Base-Backbone interact. energy: 1.220 local terms energy: -130.622994 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -475.170051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.170051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.231301 (E_RNA) where: Base-Base interactions energy: -357.957 where: short stacking energy: -121.101 Base-Backbone interact. energy: -0.158 local terms energy: -118.115540 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -596.722610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.722610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.884882 (E_RNA) where: Base-Base interactions energy: -438.973 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.001 local terms energy: -158.655569 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -608.337470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.337470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.400039 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.240 local terms energy: -167.276314 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -53.266 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -594.943473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.943473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.298785 (E_RNA) where: Base-Base interactions energy: -440.793 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.002 local terms energy: -156.466648 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -574.573284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.573284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.130570 (E_RNA) where: Base-Base interactions energy: -431.369 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.000 local terms energy: -143.761485 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.327 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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -577.745455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.745455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.790328 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.315 local terms energy: -157.420008 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -562.023742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.023742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.794871 (E_RNA) where: Base-Base interactions energy: -423.201 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.056 local terms energy: -139.626896 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -523.307818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.307818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.098143 (E_RNA) where: Base-Base interactions energy: -389.255 where: short stacking energy: -143.590 Base-Backbone interact. energy: -0.258 local terms energy: -135.585480 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -532.617725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.617725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.277391 (E_RNA) where: Base-Base interactions energy: -389.413 where: short stacking energy: -140.861 Base-Backbone interact. energy: 0.101 local terms energy: -146.965836 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -465.964899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.964899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.316886 (E_RNA) where: Base-Base interactions energy: -348.952 where: short stacking energy: -135.010 Base-Backbone interact. energy: 8.051 local terms energy: -129.415969 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -487.884063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.884063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.393496 (E_RNA) where: Base-Base interactions energy: -365.373 where: short stacking energy: -135.084 Base-Backbone interact. energy: -0.476 local terms energy: -123.544104 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -596.622789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.622789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.786314 (E_RNA) where: Base-Base interactions energy: -443.248 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.041 local terms energy: -153.497301 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -48.587 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: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -603.292731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.292731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356052 (E_RNA) where: Base-Base interactions energy: -445.065 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.004 local terms energy: -158.388046 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -591.237451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.237451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.590083 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.000 local terms energy: -162.378210 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -585.460314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.460314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.621903 (E_RNA) where: Base-Base interactions energy: -430.808 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.001 local terms energy: -154.812842 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.240 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -586.724800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.724800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.057058 (E_RNA) where: Base-Base interactions energy: -433.921 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.001 local terms energy: -153.480495 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.332 (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: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -520.560731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.560731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.159103 (E_RNA) where: Base-Base interactions energy: -380.665 where: short stacking energy: -143.702 Base-Backbone interact. energy: -0.289 local terms energy: -141.999294 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -567.644706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.644706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.200160 (E_RNA) where: Base-Base interactions energy: -407.240 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.001 local terms energy: -160.958575 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -498.934589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.934589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.430294 (E_RNA) where: Base-Base interactions energy: -376.774 where: short stacking energy: -139.641 Base-Backbone interact. energy: 2.732 local terms energy: -126.388512 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -461.685625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.685625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.963298 (E_RNA) where: Base-Base interactions energy: -349.173 where: short stacking energy: -127.290 Base-Backbone interact. energy: 5.758 local terms energy: -122.548346 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 4.278 (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: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -482.145166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.145166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.576956 (E_RNA) where: Base-Base interactions energy: -362.636 where: short stacking energy: -138.053 Base-Backbone interact. energy: 5.518 local terms energy: -126.458913 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -39.690 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: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -603.932642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.932642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.490464 (E_RNA) where: Base-Base interactions energy: -440.458 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.000 local terms energy: -164.031917 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -598.888653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.888653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.114601 (E_RNA) where: Base-Base interactions energy: -440.327 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.418 local terms energy: -158.369423 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.025 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: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -604.401563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.401563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.566869 (E_RNA) where: Base-Base interactions energy: -437.691 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.001 local terms energy: -166.875377 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -584.600086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.600086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.986838 (E_RNA) where: Base-Base interactions energy: -427.063 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.000 local terms energy: -157.923371 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -581.196612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.196612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.635194 (E_RNA) where: Base-Base interactions energy: -428.505 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.941 local terms energy: -152.189011 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -48.978 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: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -526.621938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.621938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.547503 (E_RNA) where: Base-Base interactions energy: -390.253 where: short stacking energy: -139.450 Base-Backbone interact. energy: 0.447 local terms energy: -143.811218 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -530.768421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.768421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.841244 (E_RNA) where: Base-Base interactions energy: -389.412 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.320 local terms energy: -142.109206 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -42.803 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: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -554.841793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.841793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.522097 (E_RNA) where: Base-Base interactions energy: -421.208 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.000 local terms energy: -134.313584 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -47.778 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: 222 Temperature: 1.300000 Total energy: -468.580918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.580918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.935530 (E_RNA) where: Base-Base interactions energy: -350.353 where: short stacking energy: -127.650 Base-Backbone interact. energy: -1.126 local terms energy: -120.456192 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -485.409337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.409337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.946720 (E_RNA) where: Base-Base interactions energy: -354.675 where: short stacking energy: -125.018 Base-Backbone interact. energy: 0.318 local terms energy: -136.589705 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -603.111391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.111391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.277338 (E_RNA) where: Base-Base interactions energy: -440.098 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.001 local terms energy: -163.393870 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -599.577105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.577105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.787353 (E_RNA) where: Base-Base interactions energy: -434.193 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.239 local terms energy: -165.471676 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.210 (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: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -592.622760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.622760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.890627 (E_RNA) where: Base-Base interactions energy: -435.269 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.003 local terms energy: -157.618309 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.957 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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -585.375998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.375998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.864905 (E_RNA) where: Base-Base interactions energy: -437.299 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.026 local terms energy: -148.539820 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.623 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: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -569.386995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.386995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.816708 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.001 local terms energy: -139.340405 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -45.000 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: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -523.834061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.834061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.784177 (E_RNA) where: Base-Base interactions energy: -402.861 where: short stacking energy: -148.673 Base-Backbone interact. energy: 2.324 local terms energy: -125.247035 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -38.573 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: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -519.145589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.145589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.255267 (E_RNA) where: Base-Base interactions energy: -381.381 where: short stacking energy: -139.066 Base-Backbone interact. energy: 1.919 local terms energy: -141.792956 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -546.266181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.266181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.791925 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.137 local terms energy: -135.125124 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -45.710 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: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -475.913472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.913472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.354345 (E_RNA) where: Base-Base interactions energy: -358.727 where: short stacking energy: -120.873 Base-Backbone interact. energy: 0.456 local terms energy: -120.083002 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -481.711628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.711628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.593669 (E_RNA) where: Base-Base interactions energy: -362.418 where: short stacking energy: -127.324 Base-Backbone interact. energy: -0.089 local terms energy: -124.004642 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -606.110292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.110292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.335591 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.000 local terms energy: -168.507782 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -598.737929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.737929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.197131 (E_RNA) where: Base-Base interactions energy: -445.162 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.165 local terms energy: -156.678769 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.809 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -593.167925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.167925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.304190 (E_RNA) where: Base-Base interactions energy: -432.595 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.044 local terms energy: -160.984832 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -584.095013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.095013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.396616 (E_RNA) where: Base-Base interactions energy: -427.539 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.134 local terms energy: -158.636540 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -539.590023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.590023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.967614 (E_RNA) where: Base-Base interactions energy: -398.906 where: short stacking energy: -147.952 Base-Backbone interact. energy: 0.306 local terms energy: -141.366967 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -576.700275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.700275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.962863 (E_RNA) where: Base-Base interactions energy: -418.116 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.002 local terms energy: -158.845015 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -568.654272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.654272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411490 (E_RNA) where: Base-Base interactions energy: -421.675 where: short stacking energy: -156.781 Base-Backbone interact. energy: -0.002 local terms energy: -148.172289 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -520.735840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.735840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.435200 (E_RNA) where: Base-Base interactions energy: -392.969 where: short stacking energy: -136.967 Base-Backbone interact. energy: 1.140 local terms energy: -129.605315 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -38.228 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: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -495.790814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.790814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.339078 (E_RNA) where: Base-Base interactions energy: -387.650 where: short stacking energy: -139.309 Base-Backbone interact. energy: -0.231 local terms energy: -115.554744 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -486.436157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.436157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.294618 (E_RNA) where: Base-Base interactions energy: -368.701 where: short stacking energy: -127.849 Base-Backbone interact. energy: -1.339 local terms energy: -123.254736 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -613.283953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.283953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.371075 (E_RNA) where: Base-Base interactions energy: -447.523 where: short stacking energy: -174.666 Base-Backbone interact. energy: -0.001 local terms energy: -166.203713 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -588.494241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.494241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.813478 (E_RNA) where: Base-Base interactions energy: -427.161 where: short stacking energy: -152.826 Base-Backbone interact. energy: -0.013 local terms energy: -161.722805 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -597.352399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.352399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.561782 (E_RNA) where: Base-Base interactions energy: -426.262 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.003 local terms energy: -172.836480 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -552.265936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.265936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.102165 (E_RNA) where: Base-Base interactions energy: -403.545 where: short stacking energy: -153.061 Base-Backbone interact. energy: -0.633 local terms energy: -148.969398 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -587.304989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.304989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.662083 (E_RNA) where: Base-Base interactions energy: -431.960 where: short stacking energy: -164.471 Base-Backbone interact. energy: 0.191 local terms energy: -156.439686 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -573.580564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.580564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.925939 (E_RNA) where: Base-Base interactions energy: -426.794 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.013 local terms energy: -147.118553 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -560.700889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.700889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.281370 (E_RNA) where: Base-Base interactions energy: -412.000 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.023 local terms energy: -149.257685 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -503.771715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.771715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.473132 (E_RNA) where: Base-Base interactions energy: -374.588 where: short stacking energy: -132.429 Base-Backbone interact. energy: -0.706 local terms energy: -129.831226 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -511.259608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.259608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.023676 (E_RNA) where: Base-Base interactions energy: -378.961 where: short stacking energy: -135.858 Base-Backbone interact. energy: 1.449 local terms energy: -135.512107 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -454.811489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.811489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.109209 (E_RNA) where: Base-Base interactions energy: -349.451 where: short stacking energy: -129.320 Base-Backbone interact. energy: -0.950 local terms energy: -111.708258 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -608.669123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.669123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.911497 (E_RNA) where: Base-Base interactions energy: -444.829 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.026 local terms energy: -164.056622 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -52.065 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: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -599.411423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.411423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.690618 (E_RNA) where: Base-Base interactions energy: -427.498 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.157 local terms energy: -172.035701 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -595.623599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.623599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.720079 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.002 local terms energy: -161.798338 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -549.572771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.572771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.734703 (E_RNA) where: Base-Base interactions energy: -413.570 where: short stacking energy: -144.992 Base-Backbone interact. energy: 2.568 local terms energy: -139.733105 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -568.052245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.052245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.298941 (E_RNA) where: Base-Base interactions energy: -415.705 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.001 local terms energy: -152.922868 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -569.374004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.374004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.900208 (E_RNA) where: Base-Base interactions energy: -420.476 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.001 local terms energy: -149.915990 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.526 (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: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -560.318208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.318208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.890552 (E_RNA) where: Base-Base interactions energy: -423.933 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.001 local terms energy: -136.956601 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -500.096720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.096720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.451331 (E_RNA) where: Base-Base interactions energy: -368.467 where: short stacking energy: -140.254 Base-Backbone interact. energy: 1.721 local terms energy: -135.639062 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -481.690667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.690667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.819219 (E_RNA) where: Base-Base interactions energy: -358.509 where: short stacking energy: -127.862 Base-Backbone interact. energy: -1.427 local terms energy: -127.882725 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -464.399434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.399434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.673756 (E_RNA) where: Base-Base interactions energy: -337.797 where: short stacking energy: -120.436 Base-Backbone interact. energy: 1.737 local terms energy: -130.614446 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -607.458344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.458344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.648925 (E_RNA) where: Base-Base interactions energy: -436.388 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.043 local terms energy: -171.217249 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -52.945 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: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -605.805047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.805047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.267019 (E_RNA) where: Base-Base interactions energy: -444.210 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.001 local terms energy: -162.222687 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -591.135081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.135081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.417471 (E_RNA) where: Base-Base interactions energy: -439.147 where: short stacking energy: -171.333 Base-Backbone interact. energy: -0.002 local terms energy: -152.508346 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -583.550376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.550376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.593127 (E_RNA) where: Base-Base interactions energy: -423.956 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.127 local terms energy: -162.601910 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -544.680853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.680853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.352459 (E_RNA) where: Base-Base interactions energy: -401.972 where: short stacking energy: -144.080 Base-Backbone interact. energy: 2.056 local terms energy: -145.436587 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -571.681382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.681382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.941407 (E_RNA) where: Base-Base interactions energy: -421.477 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.003 local terms energy: -150.476193 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.260 (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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -552.289414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.289414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.701541 (E_RNA) where: Base-Base interactions energy: -413.961 where: short stacking energy: -154.745 Base-Backbone interact. energy: -0.124 local terms energy: -139.017315 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -532.025310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.025310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.347211 (E_RNA) where: Base-Base interactions energy: -389.836 where: short stacking energy: -141.336 Base-Backbone interact. energy: -0.593 local terms energy: -142.918530 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -488.105253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.105253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.250563 (E_RNA) where: Base-Base interactions energy: -368.842 where: short stacking energy: -132.182 Base-Backbone interact. energy: 0.035 local terms energy: -128.408173 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.965 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -464.493643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.493643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.628986 (E_RNA) where: Base-Base interactions energy: -338.635 where: short stacking energy: -123.562 Base-Backbone interact. energy: -1.363 local terms energy: -129.630202 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -611.536180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.536180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.699917 (E_RNA) where: Base-Base interactions energy: -444.606 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.001 local terms energy: -168.402414 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -600.829544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.829544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.187786 (E_RNA) where: Base-Base interactions energy: -443.118 where: short stacking energy: -168.493 Base-Backbone interact. energy: 0.194 local terms energy: -158.489805 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -596.237110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.237110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.542291 (E_RNA) where: Base-Base interactions energy: -429.910 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.001 local terms energy: -166.631330 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -595.482608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.482608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.890978 (E_RNA) where: Base-Base interactions energy: -438.276 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.001 local terms energy: -157.760543 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -576.982301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.982301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.847562 (E_RNA) where: Base-Base interactions energy: -422.794 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.000 local terms energy: -155.346737 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -523.821454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.821454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.047779 (E_RNA) where: Base-Base interactions energy: -404.572 where: short stacking energy: -143.717 Base-Backbone interact. energy: 3.360 local terms energy: -123.835271 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -569.329942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.329942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.787451 (E_RNA) where: Base-Base interactions energy: -416.669 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.002 local terms energy: -153.117068 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -504.751188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.751188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.256388 (E_RNA) where: Base-Base interactions energy: -375.345 where: short stacking energy: -138.566 Base-Backbone interact. energy: -0.077 local terms energy: -130.834195 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -487.991151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.991151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.607746 (E_RNA) where: Base-Base interactions energy: -374.637 where: short stacking energy: -135.097 Base-Backbone interact. energy: -0.261 local terms energy: -115.710052 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -484.845765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.845765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.829830 (E_RNA) where: Base-Base interactions energy: -365.487 where: short stacking energy: -138.816 Base-Backbone interact. energy: 0.939 local terms energy: -126.746394 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -610.263400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.263400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.382113 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.002 local terms energy: -169.904029 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -605.405774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.405774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.758824 (E_RNA) where: Base-Base interactions energy: -442.320 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.005 local terms energy: -164.041220 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -585.863350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.863350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.207076 (E_RNA) where: Base-Base interactions energy: -428.672 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.000 local terms energy: -157.535166 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -593.956454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.956454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.271499 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.000 local terms energy: -163.941378 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -50.608 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: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -576.514395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.514395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.783788 (E_RNA) where: Base-Base interactions energy: -425.646 where: short stacking energy: -158.771 Base-Backbone interact. energy: -0.239 local terms energy: -150.898522 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -49.382 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: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -568.770721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.770721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.161676 (E_RNA) where: Base-Base interactions energy: -419.860 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.001 local terms energy: -149.300471 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -49.561 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: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -543.485400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.485400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.152380 (E_RNA) where: Base-Base interactions energy: -405.767 where: short stacking energy: -148.808 Base-Backbone interact. energy: -1.210 local terms energy: -137.175919 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -493.345772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.345772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.705427 (E_RNA) where: Base-Base interactions energy: -368.087 where: short stacking energy: -131.031 Base-Backbone interact. energy: -0.467 local terms energy: -126.151864 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -35.185 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: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -512.034594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.034594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.819956 (E_RNA) where: Base-Base interactions energy: -381.581 where: short stacking energy: -139.841 Base-Backbone interact. energy: 0.886 local terms energy: -132.124217 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -485.820831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.820831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.489847 (E_RNA) where: Base-Base interactions energy: -357.739 where: short stacking energy: -131.136 Base-Backbone interact. energy: -0.660 local terms energy: -129.733400 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -617.156288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.156288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.279656 (E_RNA) where: Base-Base interactions energy: -450.252 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.000 local terms energy: -167.365406 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -598.433718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.433718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.599856 (E_RNA) where: Base-Base interactions energy: -431.712 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.002 local terms energy: -166.886388 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -51.838 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: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -598.089754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.089754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.193240 (E_RNA) where: Base-Base interactions energy: -439.291 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.157 local terms energy: -158.745540 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -48.153 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: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -592.865401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.865401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.266345 (E_RNA) where: Base-Base interactions energy: -437.844 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.000 local terms energy: -155.421929 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -568.977730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.977730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.068955 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.002 local terms energy: -145.704688 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -580.745490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.745490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.850880 (E_RNA) where: Base-Base interactions energy: -429.954 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.001 local terms energy: -150.895947 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -520.966812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.966812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.534440 (E_RNA) where: Base-Base interactions energy: -391.791 where: short stacking energy: -141.552 Base-Backbone interact. energy: 0.100 local terms energy: -129.842816 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -40.263 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: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -490.509228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.509228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.369564 (E_RNA) where: Base-Base interactions energy: -356.270 where: short stacking energy: -134.553 Base-Backbone interact. energy: 1.389 local terms energy: -138.488182 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -451.637219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.637219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.844843 (E_RNA) where: Base-Base interactions energy: -339.083 where: short stacking energy: -117.238 Base-Backbone interact. energy: 1.911 local terms energy: -123.175257 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -480.746898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.746898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.869145 (E_RNA) where: Base-Base interactions energy: -347.052 where: short stacking energy: -129.562 Base-Backbone interact. energy: -0.748 local terms energy: -135.069631 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -613.395355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.395355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.444501 (E_RNA) where: Base-Base interactions energy: -447.621 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.001 local terms energy: -165.822982 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -602.086452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.086452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.288692 (E_RNA) where: Base-Base interactions energy: -436.062 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.238 local terms energy: -165.987813 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -596.139065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.139065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.396007 (E_RNA) where: Base-Base interactions energy: -434.847 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.914 local terms energy: -160.634774 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -49.680 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: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -574.667498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.667498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.469854 (E_RNA) where: Base-Base interactions energy: -422.569 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.001 local terms energy: -152.899749 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -568.998016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.998016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.130326 (E_RNA) where: Base-Base interactions energy: -426.122 where: short stacking energy: -157.649 Base-Backbone interact. energy: -0.002 local terms energy: -144.119543 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -584.867407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.867407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.112085 (E_RNA) where: Base-Base interactions energy: -432.407 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.001 local terms energy: -152.704174 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -526.147351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.147351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.731184 (E_RNA) where: Base-Base interactions energy: -391.999 where: short stacking energy: -142.313 Base-Backbone interact. energy: -0.150 local terms energy: -134.581512 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -497.017860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.017860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.892458 (E_RNA) where: Base-Base interactions energy: -376.230 where: short stacking energy: -133.800 Base-Backbone interact. energy: -0.061 local terms energy: -122.601410 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -456.690688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.690688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.189581 (E_RNA) where: Base-Base interactions energy: -337.751 where: short stacking energy: -123.100 Base-Backbone interact. energy: -1.483 local terms energy: -124.963503 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -494.674678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.674678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.218429 (E_RNA) where: Base-Base interactions energy: -376.520 where: short stacking energy: -134.672 Base-Backbone interact. energy: 3.536 local terms energy: -123.234957 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -611.108573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.108573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.249660 (E_RNA) where: Base-Base interactions energy: -437.346 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.003 local terms energy: -173.900507 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.925 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: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -600.965368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.965368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.067852 (E_RNA) where: Base-Base interactions energy: -433.486 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.239 local terms energy: -167.360111 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -589.394800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.394800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.763312 (E_RNA) where: Base-Base interactions energy: -440.418 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.042 local terms energy: -149.646574 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -594.618318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.618318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.947852 (E_RNA) where: Base-Base interactions energy: -431.199 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.001 local terms energy: -163.747706 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -48.247 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: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -580.485705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.485705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.710571 (E_RNA) where: Base-Base interactions energy: -423.376 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.015 local terms energy: -157.320125 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -566.633712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.633712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.934064 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.003 local terms energy: -148.587329 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.705 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -536.892629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.892629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.750973 (E_RNA) where: Base-Base interactions energy: -398.710 where: short stacking energy: -147.000 Base-Backbone interact. energy: -0.688 local terms energy: -139.352755 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -480.387496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.387496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.913478 (E_RNA) where: Base-Base interactions energy: -360.010 where: short stacking energy: -130.282 Base-Backbone interact. energy: -0.015 local terms energy: -123.888029 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -512.692863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.692863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.120545 (E_RNA) where: Base-Base interactions energy: -382.081 where: short stacking energy: -141.124 Base-Backbone interact. energy: 0.630 local terms energy: -133.669559 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -481.596710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.596710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.248024 (E_RNA) where: Base-Base interactions energy: -377.543 where: short stacking energy: -134.953 Base-Backbone interact. energy: 6.027 local terms energy: -115.620604 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.889 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -606.643990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.643990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.107846 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.011 local terms energy: -166.082152 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -52.908 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -605.056856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.056856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.366012 (E_RNA) where: Base-Base interactions energy: -440.851 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.000 local terms energy: -164.514349 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -590.643691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.643691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.841754 (E_RNA) where: Base-Base interactions energy: -434.315 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.002 local terms energy: -156.680790 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -581.835500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.835500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.367919 (E_RNA) where: Base-Base interactions energy: -421.621 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.293 local terms energy: -160.454027 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -587.768960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.768960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.049536 (E_RNA) where: Base-Base interactions energy: -434.734 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.052 local terms energy: -153.263662 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -49.865 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: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -569.202385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.202385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.875285 (E_RNA) where: Base-Base interactions energy: -428.159 where: short stacking energy: -166.700 Base-Backbone interact. energy: 0.029 local terms energy: -141.825155 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -531.349947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.349947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.687056 (E_RNA) where: Base-Base interactions energy: -393.199 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.455 local terms energy: -139.032986 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -40.850 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: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -525.671180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.671180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.328670 (E_RNA) where: Base-Base interactions energy: -383.480 where: short stacking energy: -136.172 Base-Backbone interact. energy: -1.250 local terms energy: -141.598416 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -459.772398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.772398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.404833 (E_RNA) where: Base-Base interactions energy: -341.113 where: short stacking energy: -122.840 Base-Backbone interact. energy: 0.355 local terms energy: -123.647003 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -480.709922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.709922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.288081 (E_RNA) where: Base-Base interactions energy: -366.909 where: short stacking energy: -133.352 Base-Backbone interact. energy: 6.081 local terms energy: -126.245155 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.785 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -599.297584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.297584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.662953 (E_RNA) where: Base-Base interactions energy: -437.272 where: short stacking energy: -167.788 Base-Backbone interact. energy: 0.377 local terms energy: -162.767981 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -606.828098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.828098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.105111 (E_RNA) where: Base-Base interactions energy: -446.805 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.005 local terms energy: -162.218066 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -590.505607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.505607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.088048 (E_RNA) where: Base-Base interactions energy: -430.295 where: short stacking energy: -162.768 Base-Backbone interact. energy: 1.139 local terms energy: -161.932356 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -50.583 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: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -577.262015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.262015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.708124 (E_RNA) where: Base-Base interactions energy: -430.292 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.004 local terms energy: -147.412371 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -593.322123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.322123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.702790 (E_RNA) where: Base-Base interactions energy: -429.949 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.002 local terms energy: -164.325646 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -565.875791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.875791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.344022 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.002 local terms energy: -145.743338 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -546.302496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.302496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.826031 (E_RNA) where: Base-Base interactions energy: -410.145 where: short stacking energy: -150.380 Base-Backbone interact. energy: 5.737 local terms energy: -142.417972 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -520.664573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.664573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.233548 (E_RNA) where: Base-Base interactions energy: -401.576 where: short stacking energy: -144.548 Base-Backbone interact. energy: 0.626 local terms energy: -120.283177 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -456.616363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.616363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.001552 (E_RNA) where: Base-Base interactions energy: -347.688 where: short stacking energy: -127.487 Base-Backbone interact. energy: 4.820 local terms energy: -117.133929 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 3.385 (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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -454.863544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.863544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.470037 (E_RNA) where: Base-Base interactions energy: -350.430 where: short stacking energy: -128.412 Base-Backbone interact. energy: -0.775 local terms energy: -114.381295 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -600.667076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.667076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.786303 (E_RNA) where: Base-Base interactions energy: -438.557 where: short stacking energy: -169.342 Base-Backbone interact. energy: -0.001 local terms energy: -162.228201 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -601.367729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.367729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.451004 (E_RNA) where: Base-Base interactions energy: -439.132 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.005 local terms energy: -162.314394 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.321 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: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -590.976826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.976826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.269513 (E_RNA) where: Base-Base interactions energy: -431.787 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.001 local terms energy: -159.540634 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -593.228713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.228713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.440384 (E_RNA) where: Base-Base interactions energy: -437.146 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.437 local terms energy: -155.896557 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -581.589134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.589134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.844633 (E_RNA) where: Base-Base interactions energy: -422.021 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.010 local terms energy: -159.813853 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -563.784493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.784493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.351439 (E_RNA) where: Base-Base interactions energy: -417.641 where: short stacking energy: -155.278 Base-Backbone interact. energy: -0.001 local terms energy: -146.709413 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -516.539373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.539373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.212563 (E_RNA) where: Base-Base interactions energy: -388.745 where: short stacking energy: -136.597 Base-Backbone interact. energy: 1.968 local terms energy: -130.435666 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -522.580064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.580064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.438818 (E_RNA) where: Base-Base interactions energy: -401.584 where: short stacking energy: -149.181 Base-Backbone interact. energy: 0.264 local terms energy: -124.119074 where: bonds (distance) C4'-P energy: -8.196 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -472.312498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.312498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.061411 (E_RNA) where: Base-Base interactions energy: -355.548 where: short stacking energy: -130.706 Base-Backbone interact. energy: 1.872 local terms energy: -121.386137 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -484.580822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.580822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.749811 (E_RNA) where: Base-Base interactions energy: -371.407 where: short stacking energy: -138.208 Base-Backbone interact. energy: 4.647 local terms energy: -119.989137 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 2.169 (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: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -610.134827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.134827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.392250 (E_RNA) where: Base-Base interactions energy: -438.597 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.002 local terms energy: -171.793975 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.972 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: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -612.040376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.040376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.271278 (E_RNA) where: Base-Base interactions energy: -447.214 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.001 local terms energy: -165.056912 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -50.032 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: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -601.885054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.885054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.035241 (E_RNA) where: Base-Base interactions energy: -437.778 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.246 local terms energy: -164.011793 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -50.366 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: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -588.405452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.405452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.791405 (E_RNA) where: Base-Base interactions energy: -435.104 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.000 local terms energy: -153.687535 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -47.497 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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -592.129628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.129628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.279502 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.364 local terms energy: -166.383686 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -555.754243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.754243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.968754 (E_RNA) where: Base-Base interactions energy: -426.633 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.281 local terms energy: -129.054834 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -518.510297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.510297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.566330 (E_RNA) where: Base-Base interactions energy: -393.182 where: short stacking energy: -141.181 Base-Backbone interact. energy: -0.880 local terms energy: -125.504168 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -526.578666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.578666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.143893 (E_RNA) where: Base-Base interactions energy: -395.513 where: short stacking energy: -143.262 Base-Backbone interact. energy: -0.200 local terms energy: -131.430653 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -38.989 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: 236 Temperature: 1.300000 Total energy: -496.014606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.014606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.022831 (E_RNA) where: Base-Base interactions energy: -376.940 where: short stacking energy: -135.930 Base-Backbone interact. energy: -0.579 local terms energy: -119.769651 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -448.187300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.187300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.418017 (E_RNA) where: Base-Base interactions energy: -330.562 where: short stacking energy: -108.772 Base-Backbone interact. energy: -0.349 local terms energy: -123.507087 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -600.212910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.212910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.344370 (E_RNA) where: Base-Base interactions energy: -435.141 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.294 local terms energy: -164.909370 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -51.248 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: 237 Temperature: 0.950000 Total energy: -604.032950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.032950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.275777 (E_RNA) where: Base-Base interactions energy: -444.850 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.001 local terms energy: -159.425188 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -47.864 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: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -596.733216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.733216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.805951 (E_RNA) where: Base-Base interactions energy: -444.747 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.000 local terms energy: -152.494331 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -580.584756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.584756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.976343 (E_RNA) where: Base-Base interactions energy: -417.087 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.002 local terms energy: -163.887713 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -581.976160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.976160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.164023 (E_RNA) where: Base-Base interactions energy: -426.216 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.001 local terms energy: -155.947483 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -558.627548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.627548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.986720 (E_RNA) where: Base-Base interactions energy: -415.143 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.727 local terms energy: -143.117132 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -41.187 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: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -547.507290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.507290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.028043 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.126 local terms energy: -133.312474 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -497.883689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.883689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.769172 (E_RNA) where: Base-Base interactions energy: -368.189 where: short stacking energy: -135.517 Base-Backbone interact. energy: -0.986 local terms energy: -130.593962 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -39.961 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: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -499.536824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.536824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.431858 (E_RNA) where: Base-Base interactions energy: -378.690 where: short stacking energy: -140.561 Base-Backbone interact. energy: -1.255 local terms energy: -123.487112 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -441.661921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.661921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.359208 (E_RNA) where: Base-Base interactions energy: -336.879 where: short stacking energy: -110.133 Base-Backbone interact. energy: 5.659 local terms energy: -113.140033 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -606.870866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.870866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.266225 (E_RNA) where: Base-Base interactions energy: -438.388 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.000 local terms energy: -168.877608 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -52.231 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: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -601.834247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.834247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.982753 (E_RNA) where: Base-Base interactions energy: -438.249 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.001 local terms energy: -163.732846 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -50.851 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: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -605.208562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.208562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.517589 (E_RNA) where: Base-Base interactions energy: -440.540 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.002 local terms energy: -164.975837 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -585.847555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.847555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.305537 (E_RNA) where: Base-Base interactions energy: -429.128 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.005 local terms energy: -157.172795 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -555.022613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.022613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.601355 (E_RNA) where: Base-Base interactions energy: -414.427 where: short stacking energy: -152.314 Base-Backbone interact. energy: 0.078 local terms energy: -141.252805 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -40.801 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: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -581.861974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.861974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.145699 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.001 local terms energy: -146.793820 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -559.298315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.298315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.628771 (E_RNA) where: Base-Base interactions energy: -412.170 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.002 local terms energy: -147.948433 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -506.017308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.017308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.848707 (E_RNA) where: Base-Base interactions energy: -381.395 where: short stacking energy: -141.582 Base-Backbone interact. energy: -0.013 local terms energy: -128.440618 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 3.831 (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: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -505.307895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.307895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.536193 (E_RNA) where: Base-Base interactions energy: -387.946 where: short stacking energy: -132.672 Base-Backbone interact. energy: -0.351 local terms energy: -117.238913 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -421.165893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.165893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.562629 (E_RNA) where: Base-Base interactions energy: -314.211 where: short stacking energy: -120.440 Base-Backbone interact. energy: 2.015 local terms energy: -117.366685 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 8.397 (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: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -614.999893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.999893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.137650 (E_RNA) where: Base-Base interactions energy: -451.866 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.519 local terms energy: -162.753171 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -599.615629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.615629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.658084 (E_RNA) where: Base-Base interactions energy: -432.483 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.002 local terms energy: -167.173861 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -51.662 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: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -586.121110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.121110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.245730 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.002 local terms energy: -148.394518 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -583.405861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.405861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.733921 (E_RNA) where: Base-Base interactions energy: -428.921 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.005 local terms energy: -155.318492 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -550.807103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.807103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.778334 (E_RNA) where: Base-Base interactions energy: -420.173 where: short stacking energy: -151.507 Base-Backbone interact. energy: 1.502 local terms energy: -133.106849 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -38.310 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: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -563.430646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.430646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.311268 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.003 local terms energy: -149.250433 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -49.319 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: 239 Temperature: 1.200000 Total energy: -564.792960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.792960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.633173 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -162.382 Base-Backbone interact. energy: 0.733 local terms energy: -142.504540 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -515.921394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.921394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.480385 (E_RNA) where: Base-Base interactions energy: -383.805 where: short stacking energy: -138.027 Base-Backbone interact. energy: -0.294 local terms energy: -133.381688 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -36.640 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: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -472.842540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.842540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.790086 (E_RNA) where: Base-Base interactions energy: -363.340 where: short stacking energy: -131.999 Base-Backbone interact. energy: 7.602 local terms energy: -121.052835 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -417.025273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.025273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.579356 (E_RNA) where: Base-Base interactions energy: -314.968 where: short stacking energy: -118.984 Base-Backbone interact. energy: 1.333 local terms energy: -111.944745 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 8.554 (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: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -612.095844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.095844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.318901 (E_RNA) where: Base-Base interactions energy: -439.307 where: short stacking energy: -166.567 Base-Backbone interact. energy: -0.001 local terms energy: -173.011350 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -606.647178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.647178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.904430 (E_RNA) where: Base-Base interactions energy: -439.509 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.238 local terms energy: -167.157212 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -52.208 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: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -596.608142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.608142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.898658 (E_RNA) where: Base-Base interactions energy: -436.224 where: short stacking energy: -172.244 Base-Backbone interact. energy: -0.001 local terms energy: -160.771419 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -580.909427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.909427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.282517 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.001 local terms energy: -153.437621 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.373 (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: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -587.856375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.856375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.060764 (E_RNA) where: Base-Base interactions energy: -431.955 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.240 local terms energy: -155.865404 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -524.638303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.638303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.824998 (E_RNA) where: Base-Base interactions energy: -390.183 where: short stacking energy: -140.859 Base-Backbone interact. energy: 1.656 local terms energy: -137.298343 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -555.225941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.225941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.578119 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -157.590 Base-Backbone interact. energy: 1.040 local terms energy: -136.897256 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -48.009 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: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -529.798488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.798488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.317299 (E_RNA) where: Base-Base interactions energy: -392.851 where: short stacking energy: -139.903 Base-Backbone interact. energy: -0.676 local terms energy: -136.790001 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -39.803 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: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -495.412992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.412992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.794132 (E_RNA) where: Base-Base interactions energy: -379.250 where: short stacking energy: -137.424 Base-Backbone interact. energy: 0.091 local terms energy: -117.634513 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -35.703 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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -426.533992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.533992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.038699 (E_RNA) where: Base-Base interactions energy: -330.196 where: short stacking energy: -122.971 Base-Backbone interact. energy: -0.319 local terms energy: -102.523795 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 6.505 (S_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: 241 Temperature: 0.900000 Total energy: -614.267205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.267205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.597374 (E_RNA) where: Base-Base interactions energy: -448.252 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.000 local terms energy: -166.344819 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -600.986987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.986987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.232603 (E_RNA) where: Base-Base interactions energy: -436.043 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.042 local terms energy: -165.147852 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -600.440696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.440696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.880201 (E_RNA) where: Base-Base interactions energy: -439.794 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.360 local terms energy: -162.799659 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -581.832184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.832184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.112328 (E_RNA) where: Base-Base interactions energy: -434.394 where: short stacking energy: -169.234 Base-Backbone interact. energy: -0.001 local terms energy: -147.717327 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -583.927486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.927486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.113986 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.042 local terms energy: -159.276378 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -569.267580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.267580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.368301 (E_RNA) where: Base-Base interactions energy: -419.582 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.011 local terms energy: -149.775315 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -49.118 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: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -530.948658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.948658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.868206 (E_RNA) where: Base-Base interactions energy: -393.276 where: short stacking energy: -143.097 Base-Backbone interact. energy: -0.144 local terms energy: -138.447904 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -507.949454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.949454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.837253 (E_RNA) where: Base-Base interactions energy: -374.535 where: short stacking energy: -143.161 Base-Backbone interact. energy: -0.787 local terms energy: -136.515235 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -485.953141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.953141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.163056 (E_RNA) where: Base-Base interactions energy: -373.992 where: short stacking energy: -134.503 Base-Backbone interact. energy: 5.785 local terms energy: -121.232954 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -420.555371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.555371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.455831 (E_RNA) where: Base-Base interactions energy: -323.203 where: short stacking energy: -119.849 Base-Backbone interact. energy: -0.101 local terms energy: -104.151206 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -612.117585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.117585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.203928 (E_RNA) where: Base-Base interactions energy: -444.276 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.001 local terms energy: -167.926666 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -601.158945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.158945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.472204 (E_RNA) where: Base-Base interactions energy: -445.932 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.001 local terms energy: -155.539455 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -53.104 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: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -590.486362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.486362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.669703 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.987 local terms energy: -158.771389 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -49.779 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: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -594.522970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.522970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.907958 (E_RNA) where: Base-Base interactions energy: -432.470 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.041 local terms energy: -163.413746 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -565.069886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.069886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.812716 (E_RNA) where: Base-Base interactions energy: -416.793 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.001 local terms energy: -149.018704 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.950 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: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -573.573446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.573446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.089599 (E_RNA) where: Base-Base interactions energy: -413.954 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.001 local terms energy: -160.134320 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -529.185405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.185405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.678039 (E_RNA) where: Base-Base interactions energy: -401.683 where: short stacking energy: -141.134 Base-Backbone interact. energy: 1.210 local terms energy: -129.205557 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -507.724712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.724712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.507358 (E_RNA) where: Base-Base interactions energy: -373.309 where: short stacking energy: -139.206 Base-Backbone interact. energy: 4.505 local terms energy: -140.702687 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -430.488627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.488627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.161059 (E_RNA) where: Base-Base interactions energy: -318.874 where: short stacking energy: -115.213 Base-Backbone interact. energy: 1.388 local terms energy: -117.675134 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -459.007768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.007768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.023757 (E_RNA) where: Base-Base interactions energy: -337.811 where: short stacking energy: -127.519 Base-Backbone interact. energy: -0.445 local terms energy: -128.588894 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 7.016 (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: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -613.920831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.920831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.054306 (E_RNA) where: Base-Base interactions energy: -447.923 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.281 local terms energy: -165.850118 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -609.376780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.376780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.888698 (E_RNA) where: Base-Base interactions energy: -442.324 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.001 local terms energy: -167.563298 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -599.507278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.507278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.808371 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.000 local terms energy: -163.822497 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -47.930 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: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -578.351732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.351732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.803447 (E_RNA) where: Base-Base interactions energy: -422.354 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.007 local terms energy: -156.442669 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -585.885651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.885651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.018430 (E_RNA) where: Base-Base interactions energy: -434.412 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.000 local terms energy: -151.606032 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -50.064 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: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -575.577455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.577455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.601233 (E_RNA) where: Base-Base interactions energy: -416.847 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.008 local terms energy: -160.572801 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -511.639193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.639193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.054018 (E_RNA) where: Base-Base interactions energy: -384.707 where: short stacking energy: -139.659 Base-Backbone interact. energy: -1.802 local terms energy: -129.545229 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -501.207582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.207582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.808598 (E_RNA) where: Base-Base interactions energy: -370.125 where: short stacking energy: -126.744 Base-Backbone interact. energy: -0.773 local terms energy: -132.910573 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -429.919755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.919755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.416069 (E_RNA) where: Base-Base interactions energy: -323.004 where: short stacking energy: -117.955 Base-Backbone interact. energy: -0.388 local terms energy: -112.024664 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 5.496 (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: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -459.983369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.983369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.434277 (E_RNA) where: Base-Base interactions energy: -351.033 where: short stacking energy: -127.688 Base-Backbone interact. energy: 1.015 local terms energy: -117.483647 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -602.825526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.825526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.114865 (E_RNA) where: Base-Base interactions energy: -436.296 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.122 local terms energy: -166.697060 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -50.909 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: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -602.844446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.844446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.088384 (E_RNA) where: Base-Base interactions energy: -441.372 where: short stacking energy: -168.185 Base-Backbone interact. energy: -0.000 local terms energy: -161.715677 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -593.480291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.480291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.858103 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.001 local terms energy: -156.493919 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -50.397 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: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -578.338646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.338646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.694789 (E_RNA) where: Base-Base interactions energy: -427.752 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.006 local terms energy: -150.936053 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -50.585 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -573.820491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.820491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.045707 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.006 local terms energy: -149.233274 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -573.300173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.300173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.827112 (E_RNA) where: Base-Base interactions energy: -417.282 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.001 local terms energy: -156.673457 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -514.353720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.353720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.650958 (E_RNA) where: Base-Base interactions energy: -378.591 where: short stacking energy: -136.676 Base-Backbone interact. energy: -1.068 local terms energy: -141.991714 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -39.729 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: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -502.690112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.690112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.965735 (E_RNA) where: Base-Base interactions energy: -368.066 where: short stacking energy: -135.651 Base-Backbone interact. energy: 2.225 local terms energy: -139.124952 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -478.752648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.752648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.796561 (E_RNA) where: Base-Base interactions energy: -353.538 where: short stacking energy: -132.334 Base-Backbone interact. energy: -0.664 local terms energy: -127.594243 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -407.978820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.978820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.297238 (E_RNA) where: Base-Base interactions energy: -312.965 where: short stacking energy: -113.007 Base-Backbone interact. energy: -0.168 local terms energy: -102.163414 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 7.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -606.485539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.485539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.717247 (E_RNA) where: Base-Base interactions energy: -441.172 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.280 local terms energy: -165.265818 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -601.417061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.417061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.604534 (E_RNA) where: Base-Base interactions energy: -439.751 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.009 local terms energy: -161.843648 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -592.625487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.625487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.031122 (E_RNA) where: Base-Base interactions energy: -435.948 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.000 local terms energy: -157.082899 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -585.415979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.415979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.725994 (E_RNA) where: Base-Base interactions energy: -434.113 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.177 local terms energy: -151.436200 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -47.798 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: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -572.674353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.674353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.323132 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.003 local terms energy: -148.792229 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -569.453132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.453132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.949958 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.290 local terms energy: -140.360561 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -492.999684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.999684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.593859 (E_RNA) where: Base-Base interactions energy: -365.627 where: short stacking energy: -133.542 Base-Backbone interact. energy: 0.451 local terms energy: -128.417948 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -37.137 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: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -502.898555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.898555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.829479 (E_RNA) where: Base-Base interactions energy: -380.625 where: short stacking energy: -136.085 Base-Backbone interact. energy: 2.713 local terms energy: -125.916733 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -501.411820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.411820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.337666 (E_RNA) where: Base-Base interactions energy: -377.931 where: short stacking energy: -139.487 Base-Backbone interact. energy: -0.243 local terms energy: -126.486213 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -387.435132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.435132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.535491 (E_RNA) where: Base-Base interactions energy: -294.639 where: short stacking energy: -105.245 Base-Backbone interact. energy: -0.678 local terms energy: -100.217597 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 8.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -605.041825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.041825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.428325 (E_RNA) where: Base-Base interactions energy: -435.554 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.321 local terms energy: -169.552942 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -596.111461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.111461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.631012 (E_RNA) where: Base-Base interactions energy: -441.907 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.469 local terms energy: -154.255086 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -595.940543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.940543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.357722 (E_RNA) where: Base-Base interactions energy: -431.717 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.279 local terms energy: -164.603033 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -588.238278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.238278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.685508 (E_RNA) where: Base-Base interactions energy: -427.558 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.059 local terms energy: -161.068747 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -578.811108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.811108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.012014 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.004 local terms energy: -154.308236 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -574.392688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.392688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.843541 (E_RNA) where: Base-Base interactions energy: -432.161 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.312 local terms energy: -142.370231 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -492.133610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.133610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.304879 (E_RNA) where: Base-Base interactions energy: -366.350 where: short stacking energy: -135.517 Base-Backbone interact. energy: -0.086 local terms energy: -128.869270 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -499.243871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.243871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.936619 (E_RNA) where: Base-Base interactions energy: -387.936 where: short stacking energy: -143.832 Base-Backbone interact. energy: -0.280 local terms energy: -114.721020 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 3.693 (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: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -488.820664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.820664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.472917 (E_RNA) where: Base-Base interactions energy: -381.731 where: short stacking energy: -135.667 Base-Backbone interact. energy: -0.584 local terms energy: -109.962491 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -399.670386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.670386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.931547 (E_RNA) where: Base-Base interactions energy: -295.079 where: short stacking energy: -114.717 Base-Backbone interact. energy: -2.299 local terms energy: -110.553816 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 8.261 (S_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: 247 Temperature: 0.900000 Total energy: -607.418554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.418554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.772680 (E_RNA) where: Base-Base interactions energy: -448.834 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.000 local terms energy: -158.937937 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -591.218636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.218636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.710439 (E_RNA) where: Base-Base interactions energy: -435.136 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.001 local terms energy: -156.573602 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -47.302 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: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -593.502598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.502598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.926900 (E_RNA) where: Base-Base interactions energy: -433.542 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.042 local terms energy: -160.343794 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -46.625 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: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -594.488296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.488296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.168926 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.001 local terms energy: -162.776056 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -592.590202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.590202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.729055 (E_RNA) where: Base-Base interactions energy: -429.622 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.001 local terms energy: -163.105957 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -568.689665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.689665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.524785 (E_RNA) where: Base-Base interactions energy: -418.216 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.088 local terms energy: -151.221058 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -49.145 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: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -468.268330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.268330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.303087 (E_RNA) where: Base-Base interactions energy: -350.221 where: short stacking energy: -118.795 Base-Backbone interact. energy: -0.269 local terms energy: -119.812741 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -33.831 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: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -492.358991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.358991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.281373 (E_RNA) where: Base-Base interactions energy: -363.625 where: short stacking energy: -130.234 Base-Backbone interact. energy: -0.380 local terms energy: -130.505527 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -488.123678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.123678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.794158 (E_RNA) where: Base-Base interactions energy: -367.842 where: short stacking energy: -139.130 Base-Backbone interact. energy: 0.816 local terms energy: -125.767899 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -35.071 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: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -399.927125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.927125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.082990 (E_RNA) where: Base-Base interactions energy: -295.493 where: short stacking energy: -128.155 Base-Backbone interact. energy: 1.681 local terms energy: -118.270756 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 12.156 (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: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -606.532293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.532293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.680003 (E_RNA) where: Base-Base interactions energy: -441.895 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.001 local terms energy: -164.974882 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.148 (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: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -595.362597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.362597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.616419 (E_RNA) where: Base-Base interactions energy: -435.211 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.156 local terms energy: -160.249050 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -594.885237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.885237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.161501 (E_RNA) where: Base-Base interactions energy: -436.167 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.041 local terms energy: -158.953447 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -594.025888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.025888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.348430 (E_RNA) where: Base-Base interactions energy: -431.507 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.001 local terms energy: -162.840028 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -48.701 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -581.381820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.381820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.871327 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.033 local terms energy: -156.151309 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -570.469467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.469467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.076146 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.213 local terms energy: -153.573285 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -509.470325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.470325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.928583 (E_RNA) where: Base-Base interactions energy: -383.591 where: short stacking energy: -137.234 Base-Backbone interact. energy: 2.632 local terms energy: -128.969395 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -499.143422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.143422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.516646 (E_RNA) where: Base-Base interactions energy: -367.577 where: short stacking energy: -130.252 Base-Backbone interact. energy: -0.378 local terms energy: -134.561373 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -492.364900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.364900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.674420 (E_RNA) where: Base-Base interactions energy: -364.479 where: short stacking energy: -133.239 Base-Backbone interact. energy: -0.161 local terms energy: -131.033773 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -410.694073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.694073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.673289 (E_RNA) where: Base-Base interactions energy: -303.083 where: short stacking energy: -103.599 Base-Backbone interact. energy: 1.853 local terms energy: -120.442975 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 10.979 (S_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: 249 Temperature: 0.900000 Total energy: -607.844456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.844456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.052006 (E_RNA) where: Base-Base interactions energy: -448.271 where: short stacking energy: -175.276 Base-Backbone interact. energy: -0.006 local terms energy: -159.774958 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -594.952281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.952281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.021856 (E_RNA) where: Base-Base interactions energy: -433.293 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.003 local terms energy: -161.726396 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -594.164225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.164225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.258019 (E_RNA) where: Base-Base interactions energy: -436.749 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.002 local terms energy: -157.507508 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -579.259932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.259932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.394229 (E_RNA) where: Base-Base interactions energy: -426.736 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.001 local terms energy: -152.657414 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -47.755 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: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -581.828674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.828674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.367470 (E_RNA) where: Base-Base interactions energy: -427.205 where: short stacking energy: -158.745 Base-Backbone interact. energy: -0.001 local terms energy: -155.161733 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -569.113204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.113204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.456026 (E_RNA) where: Base-Base interactions energy: -409.261 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.003 local terms energy: -160.192442 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -521.268943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.268943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.212151 (E_RNA) where: Base-Base interactions energy: -390.585 where: short stacking energy: -148.202 Base-Backbone interact. energy: -0.358 local terms energy: -132.268623 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -509.984944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.984944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.727554 (E_RNA) where: Base-Base interactions energy: -384.128 where: short stacking energy: -133.810 Base-Backbone interact. energy: 0.132 local terms energy: -126.731614 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -39.317 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: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -488.227225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.227225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.166958 (E_RNA) where: Base-Base interactions energy: -359.119 where: short stacking energy: -131.648 Base-Backbone interact. energy: -0.415 local terms energy: -129.633218 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -396.692567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.692567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.793095 (E_RNA) where: Base-Base interactions energy: -295.104 where: short stacking energy: -108.867 Base-Backbone interact. energy: 0.574 local terms energy: -112.262796 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 10.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -609.609377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.609377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.299606 (E_RNA) where: Base-Base interactions energy: -447.072 where: short stacking energy: -171.709 Base-Backbone interact. energy: 0.048 local terms energy: -163.291447 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -594.121561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.121561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.591303 (E_RNA) where: Base-Base interactions energy: -432.350 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.287 local terms energy: -161.954099 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -578.511191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.511191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.945447 (E_RNA) where: Base-Base interactions energy: -428.799 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.004 local terms energy: -150.142719 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -592.431643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.431643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.724090 (E_RNA) where: Base-Base interactions energy: -435.259 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.123 local terms energy: -157.342402 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -48.902 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: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -582.101919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.101919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.435555 (E_RNA) where: Base-Base interactions energy: -434.879 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.001 local terms energy: -147.555067 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -580.640603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.640603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.077695 (E_RNA) where: Base-Base interactions energy: -428.814 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.289 local terms energy: -151.974802 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -522.009511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.009511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.219482 (E_RNA) where: Base-Base interactions energy: -387.737 where: short stacking energy: -135.007 Base-Backbone interact. energy: 0.377 local terms energy: -138.859530 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -36.677 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: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -496.445616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.445616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.883954 (E_RNA) where: Base-Base interactions energy: -366.551 where: short stacking energy: -130.571 Base-Backbone interact. energy: 0.454 local terms energy: -132.787348 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -37.523 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: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -484.614413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.614413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.072262 (E_RNA) where: Base-Base interactions energy: -376.466 where: short stacking energy: -140.463 Base-Backbone interact. energy: 5.285 local terms energy: -114.891001 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -12.357 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -384.694359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.694359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.106637 (E_RNA) where: Base-Base interactions energy: -294.551 where: short stacking energy: -105.725 Base-Backbone interact. energy: 0.552 local terms energy: -104.107645 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 13.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -608.499763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.499763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.892310 (E_RNA) where: Base-Base interactions energy: -447.150 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.002 local terms energy: -161.739711 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -48.227 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: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -593.584416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.584416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.771612 (E_RNA) where: Base-Base interactions energy: -437.287 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.001 local terms energy: -156.483395 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -49.267 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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -595.660422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.660422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.871836 (E_RNA) where: Base-Base interactions energy: -437.447 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.007 local terms energy: -158.418621 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -50.287 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: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -588.930230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.930230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.067662 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.000 local terms energy: -151.120994 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -50.420 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: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -581.679545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.679545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.221016 (E_RNA) where: Base-Base interactions energy: -432.987 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.279 local terms energy: -148.955096 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -501.155317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.155317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.888586 (E_RNA) where: Base-Base interactions energy: -375.628 where: short stacking energy: -132.964 Base-Backbone interact. energy: -0.180 local terms energy: -130.080776 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -569.082006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.082006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.660393 (E_RNA) where: Base-Base interactions energy: -418.205 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.239 local terms energy: -151.216961 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -490.975746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.975746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.529246 (E_RNA) where: Base-Base interactions energy: -361.260 where: short stacking energy: -129.278 Base-Backbone interact. energy: 0.412 local terms energy: -132.681820 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -495.071407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.071407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.298456 (E_RNA) where: Base-Base interactions energy: -373.196 where: short stacking energy: -136.564 Base-Backbone interact. energy: 1.520 local terms energy: -127.622939 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -399.186214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.186214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.224568 (E_RNA) where: Base-Base interactions energy: -313.059 where: short stacking energy: -108.252 Base-Backbone interact. energy: 3.587 local terms energy: -97.752319 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -598.357892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.357892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.795252 (E_RNA) where: Base-Base interactions energy: -439.528 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.005 local terms energy: -159.262513 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -48.974 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: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -597.533791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.533791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.066037 (E_RNA) where: Base-Base interactions energy: -442.495 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.122 local terms energy: -155.448213 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -584.784211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.784211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.889775 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.038 local terms energy: -160.486014 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -49.883 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: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -582.136507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.136507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.496055 (E_RNA) where: Base-Base interactions energy: -425.135 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.157 local terms energy: -157.203848 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -48.559 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: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -575.531802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.531802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.702613 (E_RNA) where: Base-Base interactions energy: -426.441 where: short stacking energy: -149.591 Base-Backbone interact. energy: -0.042 local terms energy: -149.219846 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -50.654 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: 252 Temperature: 1.150000 Total energy: -541.639763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.639763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.549155 (E_RNA) where: Base-Base interactions energy: -406.559 where: short stacking energy: -146.528 Base-Backbone interact. energy: 3.759 local terms energy: -139.749082 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -566.971976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.971976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.388795 (E_RNA) where: Base-Base interactions energy: -412.349 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.165 local terms energy: -154.875105 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -47.647 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: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -471.435214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.435214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.663668 (E_RNA) where: Base-Base interactions energy: -341.208 where: short stacking energy: -122.538 Base-Backbone interact. energy: 1.043 local terms energy: -135.498521 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -431.578809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.578809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.715602 (E_RNA) where: Base-Base interactions energy: -322.508 where: short stacking energy: -114.817 Base-Backbone interact. energy: -1.455 local terms energy: -114.752480 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 7.137 (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: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -487.582143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.582143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.677075 (E_RNA) where: Base-Base interactions energy: -359.931 where: short stacking energy: -132.327 Base-Backbone interact. energy: 1.259 local terms energy: -130.005703 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -36.119 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: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -607.470361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.470361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.617059 (E_RNA) where: Base-Base interactions energy: -446.284 where: short stacking energy: -171.362 Base-Backbone interact. energy: -0.001 local terms energy: -161.332416 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -602.177233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.177233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.653341 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.001 local terms energy: -162.749004 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -49.901 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: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -595.697937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.697937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.566474 (E_RNA) where: Base-Base interactions energy: -434.359 where: short stacking energy: -173.679 Base-Backbone interact. energy: -0.000 local terms energy: -162.206951 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -593.909245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.909245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.181749 (E_RNA) where: Base-Base interactions energy: -430.613 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.289 local terms energy: -163.279655 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -575.669989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.669989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.207954 (E_RNA) where: Base-Base interactions energy: -427.627 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.001 local terms energy: -148.579262 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -48.760 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: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -579.246162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.246162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.363604 (E_RNA) where: Base-Base interactions energy: -431.966 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.001 local terms energy: -147.396119 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -47.819 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: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -531.126549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.126549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.040023 (E_RNA) where: Base-Base interactions energy: -396.847 where: short stacking energy: -137.696 Base-Backbone interact. energy: 2.557 local terms energy: -138.749980 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -479.986073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.986073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.605349 (E_RNA) where: Base-Base interactions energy: -357.317 where: short stacking energy: -136.212 Base-Backbone interact. energy: -0.219 local terms energy: -127.354411 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -470.151909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.151909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.523036 (E_RNA) where: Base-Base interactions energy: -347.556 where: short stacking energy: -118.294 Base-Backbone interact. energy: -0.084 local terms energy: -123.882482 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -487.521902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.521902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.080349 (E_RNA) where: Base-Base interactions energy: -362.300 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.139 local terms energy: -130.641377 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -38.941 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: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -599.865227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.865227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.399809 (E_RNA) where: Base-Base interactions energy: -435.013 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.004 local terms energy: -165.382512 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -51.661 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: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -591.170147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.170147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.240433 (E_RNA) where: Base-Base interactions energy: -429.009 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.157 local terms energy: -162.074886 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -603.761003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.761003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.868497 (E_RNA) where: Base-Base interactions energy: -440.860 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.000 local terms energy: -163.008514 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -50.394 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: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -587.224552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.224552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.436630 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.123 local terms energy: -153.974180 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -584.142344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.142344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.350144 (E_RNA) where: Base-Base interactions energy: -431.848 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.003 local terms energy: -152.499381 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -580.177748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.177748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.990410 (E_RNA) where: Base-Base interactions energy: -431.743 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.004 local terms energy: -149.242860 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -51.286 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: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -488.333632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.333632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.167155 (E_RNA) where: Base-Base interactions energy: -364.043 where: short stacking energy: -133.254 Base-Backbone interact. energy: -0.279 local terms energy: -126.047507 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -509.410266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.410266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.347350 (E_RNA) where: Base-Base interactions energy: -379.617 where: short stacking energy: -136.675 Base-Backbone interact. energy: 0.961 local terms energy: -132.691749 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -510.727852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.727852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.392876 (E_RNA) where: Base-Base interactions energy: -384.671 where: short stacking energy: -137.165 Base-Backbone interact. energy: -0.801 local terms energy: -125.921056 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -456.833724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.833724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.615425 (E_RNA) where: Base-Base interactions energy: -337.498 where: short stacking energy: -127.509 Base-Backbone interact. energy: -1.614 local terms energy: -123.503907 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -606.966683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.966683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.423322 (E_RNA) where: Base-Base interactions energy: -442.029 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.008 local terms energy: -165.386845 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -48.486 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: 255 Temperature: 0.950000 Total energy: -598.422750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.422750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.874674 (E_RNA) where: Base-Base interactions energy: -434.111 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.733 local terms energy: -164.030271 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -587.188871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.188871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.543905 (E_RNA) where: Base-Base interactions energy: -434.778 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.001 local terms energy: -152.765471 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -49.519 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -591.830347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.830347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.081696 (E_RNA) where: Base-Base interactions energy: -432.886 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.158 local terms energy: -159.037221 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -578.893217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.893217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.305669 (E_RNA) where: Base-Base interactions energy: -421.904 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.239 local terms energy: -157.162509 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -47.818 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: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -505.428058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.428058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.866344 (E_RNA) where: Base-Base interactions energy: -362.229 where: short stacking energy: -136.817 Base-Backbone interact. energy: -0.115 local terms energy: -146.522171 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -571.751361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.751361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.280140 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.006 local terms energy: -145.467879 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -509.995244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.995244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.242275 (E_RNA) where: Base-Base interactions energy: -378.441 where: short stacking energy: -138.930 Base-Backbone interact. energy: -0.639 local terms energy: -135.163088 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 4.247 (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: 255 Temperature: 1.300000 Total energy: -481.021248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.021248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.871806 (E_RNA) where: Base-Base interactions energy: -365.533 where: short stacking energy: -133.018 Base-Backbone interact. energy: 1.271 local terms energy: -118.609836 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -499.014827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.014827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.038810 (E_RNA) where: Base-Base interactions energy: -381.847 where: short stacking energy: -138.938 Base-Backbone interact. energy: 0.017 local terms energy: -118.208511 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -40.111 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: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -604.874548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.874548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.019141 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.014 local terms energy: -168.472309 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -604.256785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.256785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.452293 (E_RNA) where: Base-Base interactions energy: -442.941 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.164 local terms energy: -161.347688 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -50.581 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: 256 Temperature: 1.000000 Total energy: -591.327658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.327658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.364733 (E_RNA) where: Base-Base interactions energy: -444.731 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.001 local terms energy: -146.632498 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -580.875635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.875635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.085531 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.216 local terms energy: -152.793416 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.210 (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: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -573.549595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.549595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.718241 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -152.673 Base-Backbone interact. energy: -0.001 local terms energy: -154.870062 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -514.092118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.092118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.802992 (E_RNA) where: Base-Base interactions energy: -373.991 where: short stacking energy: -136.151 Base-Backbone interact. energy: -0.134 local terms energy: -141.761616 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -571.903435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.903435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.120294 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.011 local terms energy: -146.334952 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -519.204594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.204594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.108404 (E_RNA) where: Base-Base interactions energy: -396.552 where: short stacking energy: -143.203 Base-Backbone interact. energy: -0.116 local terms energy: -126.440171 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -481.360034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.360034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.186427 (E_RNA) where: Base-Base interactions energy: -375.204 where: short stacking energy: -129.953 Base-Backbone interact. energy: 5.908 local terms energy: -112.891153 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -482.950330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.950330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.741214 (E_RNA) where: Base-Base interactions energy: -378.008 where: short stacking energy: -132.222 Base-Backbone interact. energy: 1.188 local terms energy: -106.920586 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -37.466 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: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -609.206281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.206281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.358505 (E_RNA) where: Base-Base interactions energy: -440.492 where: short stacking energy: -172.145 Base-Backbone interact. energy: 0.781 local terms energy: -169.720098 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -607.602860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.602860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.997183 (E_RNA) where: Base-Base interactions energy: -436.061 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.000 local terms energy: -171.935568 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -51.939 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: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -594.635655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.635655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.993389 (E_RNA) where: Base-Base interactions energy: -440.307 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.006 local terms energy: -154.679693 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -582.856880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.856880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.232340 (E_RNA) where: Base-Base interactions energy: -427.971 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.002 local terms energy: -156.105056 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -580.716703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.716703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.245331 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.002 local terms energy: -150.076007 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -577.682991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.682991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.007709 (E_RNA) where: Base-Base interactions energy: -432.493 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.002 local terms energy: -145.512634 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -47.209 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: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -508.628403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.628403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.985991 (E_RNA) where: Base-Base interactions energy: -380.311 where: short stacking energy: -142.630 Base-Backbone interact. energy: 2.861 local terms energy: -135.535273 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -487.012646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.012646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.248981 (E_RNA) where: Base-Base interactions energy: -365.471 where: short stacking energy: -140.055 Base-Backbone interact. energy: 0.724 local terms energy: -127.502718 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -498.892095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.892095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.175922 (E_RNA) where: Base-Base interactions energy: -382.212 where: short stacking energy: -140.940 Base-Backbone interact. energy: 0.429 local terms energy: -117.392963 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -480.277286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.277286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.454691 (E_RNA) where: Base-Base interactions energy: -371.266 where: short stacking energy: -127.882 Base-Backbone interact. energy: 0.415 local terms energy: -110.603710 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -35.128 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: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -605.715229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.715229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.017915 (E_RNA) where: Base-Base interactions energy: -439.861 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.007 local terms energy: -166.149471 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -605.052450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.052450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.221501 (E_RNA) where: Base-Base interactions energy: -443.391 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.001 local terms energy: -161.829650 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -50.514 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: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -589.948006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.948006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.336605 (E_RNA) where: Base-Base interactions energy: -433.440 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.019 local terms energy: -156.877358 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -588.925353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.925353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.169670 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.445 local terms energy: -157.324522 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -581.581071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.581071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.116034 (E_RNA) where: Base-Base interactions energy: -427.279 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.132 local terms energy: -154.704848 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -569.369578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.369578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.638063 (E_RNA) where: Base-Base interactions energy: -432.024 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.002 local terms energy: -138.272606 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -517.410038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.410038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.213628 (E_RNA) where: Base-Base interactions energy: -384.769 where: short stacking energy: -143.547 Base-Backbone interact. energy: -0.500 local terms energy: -134.944824 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -41.577 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: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -493.616399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.616399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.292413 (E_RNA) where: Base-Base interactions energy: -363.562 where: short stacking energy: -131.284 Base-Backbone interact. energy: 1.725 local terms energy: -135.455623 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 3.676 (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: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -499.092027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.092027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.351423 (E_RNA) where: Base-Base interactions energy: -363.409 where: short stacking energy: -141.584 Base-Backbone interact. energy: 1.078 local terms energy: -140.942627 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -464.051324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.051324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.203327 (E_RNA) where: Base-Base interactions energy: -352.333 where: short stacking energy: -130.598 Base-Backbone interact. energy: 2.061 local terms energy: -114.931629 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -606.160293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.160293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.345392 (E_RNA) where: Base-Base interactions energy: -439.185 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.617 local terms energy: -166.542589 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -51.387 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: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -600.570030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.570030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.713122 (E_RNA) where: Base-Base interactions energy: -440.308 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.294 local terms energy: -160.110654 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -51.182 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: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -589.580815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.580815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.962439 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.002 local terms energy: -155.010835 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -595.607618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.607618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.820767 (E_RNA) where: Base-Base interactions energy: -438.006 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.000 local terms energy: -157.813852 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -50.067 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: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -574.210969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.210969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.297600 (E_RNA) where: Base-Base interactions energy: -416.087 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.000 local terms energy: -159.209862 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -565.191312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.191312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.867288 (E_RNA) where: Base-Base interactions energy: -416.592 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.280 local terms energy: -148.994691 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -530.147012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.147012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.693165 (E_RNA) where: Base-Base interactions energy: -397.214 where: short stacking energy: -145.918 Base-Backbone interact. energy: 0.283 local terms energy: -133.761265 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -39.367 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: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -495.868048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.868048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.591938 (E_RNA) where: Base-Base interactions energy: -371.126 where: short stacking energy: -131.444 Base-Backbone interact. energy: 1.492 local terms energy: -127.957401 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -489.752802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.752802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.844176 (E_RNA) where: Base-Base interactions energy: -363.968 where: short stacking energy: -131.690 Base-Backbone interact. energy: 6.671 local terms energy: -134.546865 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -483.246095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.246095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.599832 (E_RNA) where: Base-Base interactions energy: -375.972 where: short stacking energy: -127.797 Base-Backbone interact. energy: -0.602 local terms energy: -108.026267 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -606.380837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.380837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.773296 (E_RNA) where: Base-Base interactions energy: -444.095 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.000 local terms energy: -162.805241 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -604.210799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.210799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.443273 (E_RNA) where: Base-Base interactions energy: -438.871 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.005 local terms energy: -165.566873 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -591.351676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.351676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.538583 (E_RNA) where: Base-Base interactions energy: -437.267 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.575 local terms energy: -153.697150 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -583.172697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.172697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.529214 (E_RNA) where: Base-Base interactions energy: -433.460 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.042 local terms energy: -150.027294 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.418 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -580.846664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.846664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.242048 (E_RNA) where: Base-Base interactions energy: -430.457 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.013 local terms energy: -150.772355 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -575.578887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.578887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.815905 (E_RNA) where: Base-Base interactions energy: -429.400 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.001 local terms energy: -146.415103 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -49.778 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: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -512.861254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.861254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.587290 (E_RNA) where: Base-Base interactions energy: -379.522 where: short stacking energy: -138.998 Base-Backbone interact. energy: -0.903 local terms energy: -134.161836 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -485.963015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.963015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.373126 (E_RNA) where: Base-Base interactions energy: -359.644 where: short stacking energy: -124.959 Base-Backbone interact. energy: -1.446 local terms energy: -127.283462 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -505.812837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.812837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.528652 (E_RNA) where: Base-Base interactions energy: -371.349 where: short stacking energy: -133.763 Base-Backbone interact. energy: -0.565 local terms energy: -134.699990 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -467.622646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.622646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.964907 (E_RNA) where: Base-Base interactions energy: -356.014 where: short stacking energy: -129.680 Base-Backbone interact. energy: -0.375 local terms energy: -114.576060 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -609.690459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.690459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.778532 (E_RNA) where: Base-Base interactions energy: -448.354 where: short stacking energy: -174.610 Base-Backbone interact. energy: -0.280 local terms energy: -161.145024 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -597.707956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.707956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.282082 (E_RNA) where: Base-Base interactions energy: -438.344 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.244 local terms energy: -159.694125 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -51.124 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: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -585.419300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.419300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.645575 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -159.156 Base-Backbone interact. energy: 1.043 local terms energy: -159.046926 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -583.153433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.153433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.462928 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.002 local terms energy: -156.235740 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -572.334628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.334628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.971647 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -157.545 Base-Backbone interact. energy: -0.156 local terms energy: -151.871544 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -563.573628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.573628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.077561 (E_RNA) where: Base-Base interactions energy: -419.137 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.078 local terms energy: -144.863112 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -47.173 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: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -520.437909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.437909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.224887 (E_RNA) where: Base-Base interactions energy: -391.984 where: short stacking energy: -142.812 Base-Backbone interact. energy: 0.434 local terms energy: -129.675509 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -40.404 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: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -506.199233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.199233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.758980 (E_RNA) where: Base-Base interactions energy: -372.752 where: short stacking energy: -141.115 Base-Backbone interact. energy: 1.297 local terms energy: -137.304221 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -482.585443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.585443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.567311 (E_RNA) where: Base-Base interactions energy: -372.362 where: short stacking energy: -134.622 Base-Backbone interact. energy: -0.081 local terms energy: -116.560282 where: bonds (distance) C4'-P energy: -11.438 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -467.079431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.079431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.094214 (E_RNA) where: Base-Base interactions energy: -354.214 where: short stacking energy: -135.292 Base-Backbone interact. energy: -0.106 local terms energy: -116.774297 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -37.102 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: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -609.720339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.720339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.777807 (E_RNA) where: Base-Base interactions energy: -446.014 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.291 local terms energy: -163.473132 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -50.153 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: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -612.376683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.376683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.682237 (E_RNA) where: Base-Base interactions energy: -444.191 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.001 local terms energy: -168.490834 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -582.486856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.486856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.208830 (E_RNA) where: Base-Base interactions energy: -430.812 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.001 local terms energy: -152.912488 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -585.742951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.742951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.828898 (E_RNA) where: Base-Base interactions energy: -423.004 where: short stacking energy: -154.091 Base-Backbone interact. energy: -0.001 local terms energy: -163.062739 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -586.628670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.628670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.884143 (E_RNA) where: Base-Base interactions energy: -426.411 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.001 local terms energy: -160.472098 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -560.177776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.177776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.680879 (E_RNA) where: Base-Base interactions energy: -418.781 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.212 local terms energy: -142.721054 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -511.682511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.682511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.801448 (E_RNA) where: Base-Base interactions energy: -389.787 where: short stacking energy: -141.822 Base-Backbone interact. energy: 2.908 local terms energy: -127.922648 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -488.683466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.683466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.792114 (E_RNA) where: Base-Base interactions energy: -369.855 where: short stacking energy: -132.761 Base-Backbone interact. energy: -0.356 local terms energy: -119.580943 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -485.846582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.846582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.694823 (E_RNA) where: Base-Base interactions energy: -386.965 where: short stacking energy: -138.158 Base-Backbone interact. energy: 0.057 local terms energy: -104.786451 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -472.040621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.040621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.778034 (E_RNA) where: Base-Base interactions energy: -355.858 where: short stacking energy: -131.464 Base-Backbone interact. energy: 2.896 local terms energy: -122.338094 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -610.748839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.748839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.992968 (E_RNA) where: Base-Base interactions energy: -447.172 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.000 local terms energy: -163.820479 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -615.885708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.885708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.074831 (E_RNA) where: Base-Base interactions energy: -445.423 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.000 local terms energy: -170.651838 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -51.058 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: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -587.478241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.478241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.854929 (E_RNA) where: Base-Base interactions energy: -428.541 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.415 local terms energy: -158.898702 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -587.079197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.079197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.522134 (E_RNA) where: Base-Base interactions energy: -428.915 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.004 local terms energy: -158.602943 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.475 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: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -569.742701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.742701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.995465 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.002 local terms energy: -146.117885 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -46.848 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: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -512.850290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.850290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.913388 (E_RNA) where: Base-Base interactions energy: -374.538 where: short stacking energy: -135.346 Base-Backbone interact. energy: -0.850 local terms energy: -139.525270 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -35.408 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: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -558.618371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.618371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.158612 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.253 local terms energy: -145.267407 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -487.523295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.523295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.234639 (E_RNA) where: Base-Base interactions energy: -359.899 where: short stacking energy: -128.150 Base-Backbone interact. energy: 0.711 local terms energy: -130.046998 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -477.221916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.221916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.427865 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -129.718 Base-Backbone interact. energy: 2.189 local terms energy: -113.939057 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -487.243665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.243665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.007204 (E_RNA) where: Base-Base interactions energy: -370.256 where: short stacking energy: -130.368 Base-Backbone interact. energy: -0.283 local terms energy: -118.468921 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 1.764 (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: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -610.655446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.655446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.996321 (E_RNA) where: Base-Base interactions energy: -442.495 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.001 local terms energy: -168.500469 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -598.070385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.070385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.211980 (E_RNA) where: Base-Base interactions energy: -437.969 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.001 local terms energy: -160.241777 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -612.946455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.946455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.161283 (E_RNA) where: Base-Base interactions energy: -443.551 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.000 local terms energy: -169.609680 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -592.227995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.227995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.615743 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.001 local terms energy: -151.603198 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -537.233483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.233483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.547748 (E_RNA) where: Base-Base interactions energy: -387.508 where: short stacking energy: -147.016 Base-Backbone interact. energy: 0.457 local terms energy: -152.496837 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -557.681911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.681911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.225748 (E_RNA) where: Base-Base interactions energy: -423.612 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.003 local terms energy: -134.611005 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -571.384059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.384059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.467324 (E_RNA) where: Base-Base interactions energy: -415.388 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.212 local terms energy: -156.866991 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -522.488502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.488502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.372641 (E_RNA) where: Base-Base interactions energy: -377.591 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.001 local terms energy: -145.780406 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -478.414590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.414590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.666548 (E_RNA) where: Base-Base interactions energy: -363.376 where: short stacking energy: -133.416 Base-Backbone interact. energy: -0.082 local terms energy: -120.234326 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -500.264976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.264976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.125387 (E_RNA) where: Base-Base interactions energy: -378.749 where: short stacking energy: -137.615 Base-Backbone interact. energy: -0.120 local terms energy: -122.255918 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -38.200 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: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -610.236481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.236481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.402886 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.864 local terms energy: -175.745597 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -592.926752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.926752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.076406 (E_RNA) where: Base-Base interactions energy: -430.097 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.003 local terms energy: -162.977164 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -602.528483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.528483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671368 (E_RNA) where: Base-Base interactions energy: -440.370 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.001 local terms energy: -162.299768 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -589.851177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.851177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.169908 (E_RNA) where: Base-Base interactions energy: -438.714 where: short stacking energy: -169.155 Base-Backbone interact. energy: -0.003 local terms energy: -151.452985 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -521.692710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.692710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.888823 (E_RNA) where: Base-Base interactions energy: -392.824 where: short stacking energy: -144.384 Base-Backbone interact. energy: 1.072 local terms energy: -131.136788 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -565.244752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.244752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.530053 (E_RNA) where: Base-Base interactions energy: -421.855 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.158 local terms energy: -143.517143 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -46.956 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: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -571.508039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.508039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.693942 (E_RNA) where: Base-Base interactions energy: -426.401 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.170 local terms energy: -145.122815 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -533.297278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.297278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.075939 (E_RNA) where: Base-Base interactions energy: -399.496 where: short stacking energy: -146.999 Base-Backbone interact. energy: -0.645 local terms energy: -133.934349 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -490.519307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.519307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.010224 (E_RNA) where: Base-Base interactions energy: -364.797 where: short stacking energy: -140.545 Base-Backbone interact. energy: -0.798 local terms energy: -129.415744 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -495.994706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.994706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.554752 (E_RNA) where: Base-Base interactions energy: -375.728 where: short stacking energy: -126.314 Base-Backbone interact. energy: -0.160 local terms energy: -120.666634 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -35.172 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: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -606.694919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.694919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.837063 (E_RNA) where: Base-Base interactions energy: -448.764 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.164 local terms energy: -157.909410 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -49.058 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: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -605.883870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.883870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.034386 (E_RNA) where: Base-Base interactions energy: -443.232 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.619 local terms energy: -162.182559 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -597.351887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.351887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.490571 (E_RNA) where: Base-Base interactions energy: -439.243 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.001 local terms energy: -158.513775 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -586.678821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.678821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.743362 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.020 local terms energy: -150.454953 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -50.736 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: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -582.981268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.981268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.326429 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.002 local terms energy: -161.032588 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -50.302 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: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -518.720546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.720546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.318038 (E_RNA) where: Base-Base interactions energy: -390.253 where: short stacking energy: -146.055 Base-Backbone interact. energy: -0.471 local terms energy: -130.594313 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -573.660321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.660321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.027927 (E_RNA) where: Base-Base interactions energy: -428.949 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.005 local terms energy: -145.073923 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -543.482744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.482744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.147914 (E_RNA) where: Base-Base interactions energy: -405.051 where: short stacking energy: -147.492 Base-Backbone interact. energy: -1.087 local terms energy: -139.010325 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -492.728787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.728787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.615581 (E_RNA) where: Base-Base interactions energy: -364.491 where: short stacking energy: -133.339 Base-Backbone interact. energy: 2.888 local terms energy: -132.012557 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -494.640284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.640284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.984531 (E_RNA) where: Base-Base interactions energy: -375.935 where: short stacking energy: -135.162 Base-Backbone interact. energy: 0.075 local terms energy: -121.125023 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 2.344 (S_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: 267 Temperature: 0.900000 Total energy: -611.117466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.117466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.376136 (E_RNA) where: Base-Base interactions energy: -444.143 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.007 local terms energy: -167.225356 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -601.822965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.822965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.879858 (E_RNA) where: Base-Base interactions energy: -444.714 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.001 local terms energy: -157.648759 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -604.083770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.083770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.327924 (E_RNA) where: Base-Base interactions energy: -447.392 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.003 local terms energy: -156.933047 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.992 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: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -579.185866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.185866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.375771 (E_RNA) where: Base-Base interactions energy: -425.182 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.012 local terms energy: -154.181909 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -581.106627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.106627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.605175 (E_RNA) where: Base-Base interactions energy: -433.210 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.004 local terms energy: -148.391716 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -569.076129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.076129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.704363 (E_RNA) where: Base-Base interactions energy: -423.089 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.001 local terms energy: -146.614619 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -517.590755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.590755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.978102 (E_RNA) where: Base-Base interactions energy: -389.762 where: short stacking energy: -145.790 Base-Backbone interact. energy: 0.754 local terms energy: -131.969653 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -559.588931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.588931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.451602 (E_RNA) where: Base-Base interactions energy: -412.387 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.244 local terms energy: -147.820844 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -510.800826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.800826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.693418 (E_RNA) where: Base-Base interactions energy: -374.010 where: short stacking energy: -144.404 Base-Backbone interact. energy: 1.096 local terms energy: -140.779683 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -483.695492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.695492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.967294 (E_RNA) where: Base-Base interactions energy: -366.102 where: short stacking energy: -131.532 Base-Backbone interact. energy: -0.447 local terms energy: -121.418149 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 4.272 (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: 268 Temperature: 0.900000 Total energy: -602.831718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.831718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.937817 (E_RNA) where: Base-Base interactions energy: -443.454 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.001 local terms energy: -159.483122 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -49.400 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -607.821781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.821781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.178750 (E_RNA) where: Base-Base interactions energy: -444.792 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.156 local terms energy: -163.230345 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -50.993 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: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -593.108275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.108275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.190349 (E_RNA) where: Base-Base interactions energy: -434.921 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.156 local terms energy: -158.112568 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -584.139370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.139370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.500629 (E_RNA) where: Base-Base interactions energy: -436.321 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.164 local terms energy: -148.015320 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -47.693 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: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -568.919193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.919193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.127138 (E_RNA) where: Base-Base interactions energy: -422.118 where: short stacking energy: -159.103 Base-Backbone interact. energy: -0.002 local terms energy: -147.007422 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -573.577792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.295091 (E_RNA) where: Base-Base interactions energy: -419.695 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.012 local terms energy: -154.587857 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -568.779553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.779553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.586167 (E_RNA) where: Base-Base interactions energy: -411.155 where: short stacking energy: -161.002 Base-Backbone interact. energy: -0.000 local terms energy: -158.430789 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -524.927672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.927672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.346218 (E_RNA) where: Base-Base interactions energy: -391.435 where: short stacking energy: -146.971 Base-Backbone interact. energy: 1.306 local terms energy: -136.216888 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -495.199574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.199574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.408229 (E_RNA) where: Base-Base interactions energy: -383.553 where: short stacking energy: -135.124 Base-Backbone interact. energy: 0.712 local terms energy: -113.566801 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -483.528075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.528075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.861854 (E_RNA) where: Base-Base interactions energy: -373.199 where: short stacking energy: -135.557 Base-Backbone interact. energy: 0.259 local terms energy: -113.921740 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -603.318429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.318429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.483858 (E_RNA) where: Base-Base interactions energy: -443.621 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.000 local terms energy: -160.069357 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -600.125191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.125191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.450832 (E_RNA) where: Base-Base interactions energy: -433.441 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.238 local terms energy: -166.771236 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -49.127 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: 269 Temperature: 1.000000 Total energy: -607.027922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.027922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.195206 (E_RNA) where: Base-Base interactions energy: -446.629 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.001 local terms energy: -160.565294 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -49.871 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: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -575.932590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.932590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.148481 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.146 local terms energy: -152.322209 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -48.878 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: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -581.098947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.098947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.371994 (E_RNA) where: Base-Base interactions energy: -425.071 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.001 local terms energy: -158.860852 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -579.847672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.847672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.569996 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.002 local terms energy: -155.482229 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -562.378254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.378254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.506181 (E_RNA) where: Base-Base interactions energy: -414.328 where: short stacking energy: -145.867 Base-Backbone interact. energy: -0.042 local terms energy: -148.135968 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -50.846 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: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -489.255673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.255673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.033875 (E_RNA) where: Base-Base interactions energy: -362.905 where: short stacking energy: -124.989 Base-Backbone interact. energy: 1.046 local terms energy: -128.175519 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -511.006714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.006714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.449987 (E_RNA) where: Base-Base interactions energy: -381.832 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.728 local terms energy: -129.890729 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -472.482768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.482768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.795312 (E_RNA) where: Base-Base interactions energy: -358.013 where: short stacking energy: -132.240 Base-Backbone interact. energy: 3.856 local terms energy: -120.638965 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -610.957060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.957060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.135942 (E_RNA) where: Base-Base interactions energy: -447.689 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.000 local terms energy: -163.446783 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -602.118844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.118844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.246269 (E_RNA) where: Base-Base interactions energy: -438.051 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.077 local terms energy: -164.118271 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -599.847705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.847705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.121196 (E_RNA) where: Base-Base interactions energy: -435.127 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.001 local terms energy: -164.993857 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -574.562466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.562466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.890491 (E_RNA) where: Base-Base interactions energy: -424.495 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.008 local terms energy: -150.387518 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -49.885 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: 270 Temperature: 1.100000 Total energy: -578.857182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.857182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.380566 (E_RNA) where: Base-Base interactions energy: -423.677 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.042 local terms energy: -155.661930 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -50.822 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: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -574.906819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.906819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.219899 (E_RNA) where: Base-Base interactions energy: -413.572 where: short stacking energy: -153.107 Base-Backbone interact. energy: -0.012 local terms energy: -162.858671 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -564.266330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.266330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.630813 (E_RNA) where: Base-Base interactions energy: -415.100 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.001 local terms energy: -149.529878 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -48.518 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: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -506.028480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.028480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.545919 (E_RNA) where: Base-Base interactions energy: -375.642 where: short stacking energy: -137.286 Base-Backbone interact. energy: 0.205 local terms energy: -135.108497 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 4.517 (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: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -497.076727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.076727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.201538 (E_RNA) where: Base-Base interactions energy: -372.614 where: short stacking energy: -141.900 Base-Backbone interact. energy: 0.553 local terms energy: -127.140162 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -505.268955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.268955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.461222 (E_RNA) where: Base-Base interactions energy: -381.558 where: short stacking energy: -139.504 Base-Backbone interact. energy: 0.462 local terms energy: -125.365278 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -603.126496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.126496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.247038 (E_RNA) where: Base-Base interactions energy: -441.811 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.002 local terms energy: -161.433993 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -608.786206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.786206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.859972 (E_RNA) where: Base-Base interactions energy: -444.540 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.001 local terms energy: -164.319127 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -51.398 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: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -595.245028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.245028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.401330 (E_RNA) where: Base-Base interactions energy: -437.641 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.007 local terms energy: -158.158620 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.156 (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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -592.264309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.264309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.735743 (E_RNA) where: Base-Base interactions energy: -431.208 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.001 local terms energy: -161.526721 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -575.064680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.064680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.317811 (E_RNA) where: Base-Base interactions energy: -425.501 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.017 local terms energy: -149.799805 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -49.128 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: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -572.869081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.869081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.953465 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.000 local terms energy: -140.369254 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -46.426 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: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -569.894560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.894560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.108372 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -149.078 Base-Backbone interact. energy: -0.010 local terms energy: -141.575247 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -490.033725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.033725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.332926 (E_RNA) where: Base-Base interactions energy: -369.860 where: short stacking energy: -132.810 Base-Backbone interact. energy: 0.264 local terms energy: -124.736977 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 4.299 (S_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: 271 Temperature: 1.300000 Total energy: -494.563017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.563017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.285125 (E_RNA) where: Base-Base interactions energy: -384.455 where: short stacking energy: -143.976 Base-Backbone interact. energy: 0.334 local terms energy: -113.163404 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 2.722 (S_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: 271 Temperature: 1.350000 Total energy: -495.700768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.700768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.206727 (E_RNA) where: Base-Base interactions energy: -382.476 where: short stacking energy: -138.479 Base-Backbone interact. energy: 1.074 local terms energy: -115.804657 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -37.526 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: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -616.908969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.908969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.268954 (E_RNA) where: Base-Base interactions energy: -451.469 where: short stacking energy: -173.761 Base-Backbone interact. energy: -0.001 local terms energy: -165.799302 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -50.870 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: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -608.690955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.690955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.053712 (E_RNA) where: Base-Base interactions energy: -441.388 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.024 local terms energy: -167.641558 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -589.653375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.653375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.845453 (E_RNA) where: Base-Base interactions energy: -432.602 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.003 local terms energy: -157.240005 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -49.244 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: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -586.220760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.220760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.695822 (E_RNA) where: Base-Base interactions energy: -434.321 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.006 local terms energy: -152.368865 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -51.459 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: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -569.773021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.773021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.011082 (E_RNA) where: Base-Base interactions energy: -424.737 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.001 local terms energy: -145.273264 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -573.266357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.266357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.640541 (E_RNA) where: Base-Base interactions energy: -420.223 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.030 local terms energy: -153.387049 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -49.976 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: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -570.737112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.737112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.311943 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.044 local terms energy: -154.120521 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -49.071 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: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -481.420314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.420314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.143219 (E_RNA) where: Base-Base interactions energy: -353.340 where: short stacking energy: -125.066 Base-Backbone interact. energy: -0.566 local terms energy: -132.236857 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -484.914270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.914270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.402096 (E_RNA) where: Base-Base interactions energy: -371.608 where: short stacking energy: -138.889 Base-Backbone interact. energy: -1.500 local terms energy: -116.293349 where: bonds (distance) C4'-P energy: -10.200 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -476.168011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.168011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.865183 (E_RNA) where: Base-Base interactions energy: -361.132 where: short stacking energy: -132.441 Base-Backbone interact. energy: 0.571 local terms energy: -120.304676 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -609.252012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.252012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.535367 (E_RNA) where: Base-Base interactions energy: -435.430 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.168 local terms energy: -173.937213 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -608.914164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.914164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.093913 (E_RNA) where: Base-Base interactions energy: -446.431 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.002 local terms energy: -162.794192 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -591.123502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.123502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.454772 (E_RNA) where: Base-Base interactions energy: -442.994 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.212 local terms energy: -148.249251 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -575.926103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.926103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.709326 (E_RNA) where: Base-Base interactions energy: -425.032 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.575 local terms energy: -151.101763 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -575.512845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.512845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.909647 (E_RNA) where: Base-Base interactions energy: -430.085 where: short stacking energy: -163.670 Base-Backbone interact. energy: 0.116 local terms energy: -145.941181 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -50.098 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: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -568.057395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.057395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.622436 (E_RNA) where: Base-Base interactions energy: -410.201 where: short stacking energy: -152.150 Base-Backbone interact. energy: -0.001 local terms energy: -158.420283 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -46.682 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: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -568.285733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.285733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.565564 (E_RNA) where: Base-Base interactions energy: -420.199 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.050 local terms energy: -148.316352 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -45.920 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: 273 Temperature: 1.250000 Total energy: -479.430403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.430403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.858543 (E_RNA) where: Base-Base interactions energy: -359.767 where: short stacking energy: -133.799 Base-Backbone interact. energy: -0.540 local terms energy: -126.551721 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 7.428 (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: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -502.609920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.609920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.961912 (E_RNA) where: Base-Base interactions energy: -382.615 where: short stacking energy: -132.767 Base-Backbone interact. energy: -0.673 local terms energy: -122.674238 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -463.219705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.219705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.848768 (E_RNA) where: Base-Base interactions energy: -353.935 where: short stacking energy: -126.517 Base-Backbone interact. energy: 0.576 local terms energy: -110.821147 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.629 (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: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -611.705074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.705074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.841730 (E_RNA) where: Base-Base interactions energy: -443.058 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.043 local terms energy: -168.740890 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -51.977 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: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -607.010006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.010006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.312047 (E_RNA) where: Base-Base interactions energy: -442.690 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.334 local terms energy: -164.288726 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -595.862965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.862965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.937582 (E_RNA) where: Base-Base interactions energy: -442.691 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.001 local terms energy: -153.246343 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -577.784658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.784658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.453637 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.001 local terms energy: -156.560364 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -47.714 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: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -581.735303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.735303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.262069 (E_RNA) where: Base-Base interactions energy: -429.742 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.001 local terms energy: -153.808277 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -561.141634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.141634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.877495 (E_RNA) where: Base-Base interactions energy: -424.730 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.001 local terms energy: -137.146659 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -47.707 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: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -564.891843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.891843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.558729 (E_RNA) where: Base-Base interactions energy: -418.713 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.123 local terms energy: -146.722205 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -506.930190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.930190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.069893 (E_RNA) where: Base-Base interactions energy: -374.656 where: short stacking energy: -135.700 Base-Backbone interact. energy: -1.497 local terms energy: -131.916541 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -487.862432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.862432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.567269 (E_RNA) where: Base-Base interactions energy: -364.678 where: short stacking energy: -129.229 Base-Backbone interact. energy: 5.976 local terms energy: -131.865019 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -494.634672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.634672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.998853 (E_RNA) where: Base-Base interactions energy: -370.214 where: short stacking energy: -136.336 Base-Backbone interact. energy: 1.177 local terms energy: -127.016657 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -606.757314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.757314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.061179 (E_RNA) where: Base-Base interactions energy: -439.840 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.004 local terms energy: -167.217321 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -51.769 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: 275 Temperature: 0.950000 Total energy: -603.293635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.293635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.564540 (E_RNA) where: Base-Base interactions energy: -435.254 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.041 local terms energy: -169.058259 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -595.621948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.621948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.896915 (E_RNA) where: Base-Base interactions energy: -433.292 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.127 local terms energy: -162.477133 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -593.417443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.417443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.596525 (E_RNA) where: Base-Base interactions energy: -434.464 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.001 local terms energy: -159.131871 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -577.719185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.719185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.150314 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.168 local terms energy: -158.938619 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -50.927 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: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -571.744551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.744551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.018708 (E_RNA) where: Base-Base interactions energy: -419.127 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.042 local terms energy: -152.849690 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -49.052 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: 275 Temperature: 1.200000 Total energy: -554.729307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.729307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.034551 (E_RNA) where: Base-Base interactions energy: -404.160 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.000 local terms energy: -150.930380 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -481.789367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.789367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.370922 (E_RNA) where: Base-Base interactions energy: -368.721 where: short stacking energy: -137.399 Base-Backbone interact. energy: -0.594 local terms energy: -114.055927 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -468.724320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.724320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.602305 (E_RNA) where: Base-Base interactions energy: -356.468 where: short stacking energy: -127.393 Base-Backbone interact. energy: 0.348 local terms energy: -114.482813 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -472.912189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.912189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.130975 (E_RNA) where: Base-Base interactions energy: -365.852 where: short stacking energy: -133.296 Base-Backbone interact. energy: -0.875 local terms energy: -111.403394 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -610.302479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.302479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.442155 (E_RNA) where: Base-Base interactions energy: -441.223 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.001 local terms energy: -169.962311 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -595.919254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.919254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.983542 (E_RNA) where: Base-Base interactions energy: -437.861 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.001 local terms energy: -158.121230 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -595.405410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.405410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744575 (E_RNA) where: Base-Base interactions energy: -438.564 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.239 local terms energy: -156.941398 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -592.413548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.413548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.699292 (E_RNA) where: Base-Base interactions energy: -437.326 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.589 local terms energy: -156.830575 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -589.298096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.298096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.688099 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.000 local terms energy: -154.118595 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -48.938 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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -571.172022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.172022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.483152 (E_RNA) where: Base-Base interactions energy: -421.720 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.001 local terms energy: -150.171910 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -560.334804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.334804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.808979 (E_RNA) where: Base-Base interactions energy: -413.797 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.597 local terms energy: -146.414909 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -507.486951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.486951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.983175 (E_RNA) where: Base-Base interactions energy: -376.301 where: short stacking energy: -136.321 Base-Backbone interact. energy: -0.480 local terms energy: -132.202376 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -484.509432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.509432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.669408 (E_RNA) where: Base-Base interactions energy: -354.868 where: short stacking energy: -137.080 Base-Backbone interact. energy: -0.394 local terms energy: -132.432141 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -500.005340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.005340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.395540 (E_RNA) where: Base-Base interactions energy: -366.604 where: short stacking energy: -136.401 Base-Backbone interact. energy: -1.062 local terms energy: -137.730232 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -609.485098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.485098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.680767 (E_RNA) where: Base-Base interactions energy: -444.651 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.125 local terms energy: -166.791717 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -601.429531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.429531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.550526 (E_RNA) where: Base-Base interactions energy: -442.931 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.001 local terms energy: -158.619318 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -50.648 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -600.411466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.411466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.798248 (E_RNA) where: Base-Base interactions energy: -432.437 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.041 local terms energy: -168.319934 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -50.296 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: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -587.998213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.998213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.045837 (E_RNA) where: Base-Base interactions energy: -434.321 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.001 local terms energy: -153.724043 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -582.153813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.153813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.787635 (E_RNA) where: Base-Base interactions energy: -421.477 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.279 local terms energy: -161.031313 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -49.852 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: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -577.024248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.024248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.518847 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.171 local terms energy: -148.237610 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -46.528 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: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -567.758589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.758589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.158632 (E_RNA) where: Base-Base interactions energy: -424.564 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.005 local terms energy: -144.589366 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -483.769121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.769121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.281854 (E_RNA) where: Base-Base interactions energy: -356.076 where: short stacking energy: -132.694 Base-Backbone interact. energy: -0.484 local terms energy: -128.722469 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -510.254748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.254748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.529734 (E_RNA) where: Base-Base interactions energy: -374.188 where: short stacking energy: -134.188 Base-Backbone interact. energy: 0.671 local terms energy: -138.012205 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -39.191 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: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -471.452491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.452491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.157824 (E_RNA) where: Base-Base interactions energy: -353.566 where: short stacking energy: -128.742 Base-Backbone interact. energy: 0.178 local terms energy: -119.769955 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -603.712692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.712692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.886101 (E_RNA) where: Base-Base interactions energy: -440.582 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.003 local terms energy: -163.301175 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -606.392696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.392696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.659962 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.001 local terms energy: -170.454057 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -598.115111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.115111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.119435 (E_RNA) where: Base-Base interactions energy: -435.193 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.021 local terms energy: -162.905900 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -598.390948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.390948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659983 (E_RNA) where: Base-Base interactions energy: -440.224 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.000 local terms energy: -158.467656 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -582.901586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.901586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.107637 (E_RNA) where: Base-Base interactions energy: -426.127 where: short stacking energy: -163.612 Base-Backbone interact. energy: -0.003 local terms energy: -156.978345 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -48.011 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: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -579.603527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.603527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.730983 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.012 local terms energy: -146.459092 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -575.343683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.343683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.237590 (E_RNA) where: Base-Base interactions energy: -416.059 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.280 local terms energy: -159.898307 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -510.713697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.713697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.012706 (E_RNA) where: Base-Base interactions energy: -385.384 where: short stacking energy: -139.310 Base-Backbone interact. energy: -0.105 local terms energy: -125.523752 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -36.184 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: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -515.274615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.274615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.738923 (E_RNA) where: Base-Base interactions energy: -386.071 where: short stacking energy: -143.602 Base-Backbone interact. energy: 2.810 local terms energy: -133.478124 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -492.540130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.540130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.206544 (E_RNA) where: Base-Base interactions energy: -364.456 where: short stacking energy: -126.990 Base-Backbone interact. energy: -0.960 local terms energy: -129.790853 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -604.863214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.863214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.961397 (E_RNA) where: Base-Base interactions energy: -446.699 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.282 local terms energy: -158.655033 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -596.532120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.532120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.778015 (E_RNA) where: Base-Base interactions energy: -436.455 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.001 local terms energy: -160.322270 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -606.952635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.952635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.316541 (E_RNA) where: Base-Base interactions energy: -443.980 where: short stacking energy: -165.969 Base-Backbone interact. energy: 0.391 local terms energy: -163.727558 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -589.805141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.805141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.916750 (E_RNA) where: Base-Base interactions energy: -424.975 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.010 local terms energy: -165.061433 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -582.453386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.453386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.587271 (E_RNA) where: Base-Base interactions energy: -434.976 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.002 local terms energy: -147.609293 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -580.650907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.650907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.095981 (E_RNA) where: Base-Base interactions energy: -423.977 where: short stacking energy: -156.241 Base-Backbone interact. energy: -0.004 local terms energy: -157.115496 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.829 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: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -541.965942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.965942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.643016 (E_RNA) where: Base-Base interactions energy: -398.899 where: short stacking energy: -147.747 Base-Backbone interact. energy: -0.267 local terms energy: -144.595082 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -514.649119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.649119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.078889 (E_RNA) where: Base-Base interactions energy: -384.017 where: short stacking energy: -139.633 Base-Backbone interact. energy: 0.349 local terms energy: -132.411012 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 1.430 (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: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -503.038328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.038328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.100739 (E_RNA) where: Base-Base interactions energy: -388.294 where: short stacking energy: -138.201 Base-Backbone interact. energy: -1.383 local terms energy: -117.584672 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -501.080425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.080425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.898980 (E_RNA) where: Base-Base interactions energy: -371.819 where: short stacking energy: -142.483 Base-Backbone interact. energy: -0.531 local terms energy: -131.548882 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. 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: -601.547278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.547278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.068624 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.001 local terms energy: -167.855442 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -48.321 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: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -601.601198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.601198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.759792 (E_RNA) where: Base-Base interactions energy: -437.538 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.001 local terms energy: -164.221023 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -597.428259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.428259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.752250 (E_RNA) where: Base-Base interactions energy: -438.449 where: short stacking energy: -165.209 Base-Backbone interact. energy: 0.192 local terms energy: -159.495932 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.217 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: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -586.863249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.863249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.267542 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.001 local terms energy: -162.169702 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -48.836 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: 280 Temperature: 1.100000 Total energy: -586.134211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.134211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.493867 (E_RNA) where: Base-Base interactions energy: -438.958 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.122 local terms energy: -147.413632 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -582.978516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.978516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.374942 (E_RNA) where: Base-Base interactions energy: -424.549 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.000 local terms energy: -158.825354 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -549.300430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.300430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.600523 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -153.119 Base-Backbone interact. energy: -0.007 local terms energy: -145.895369 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -521.294225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.294225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.762335 (E_RNA) where: Base-Base interactions energy: -393.128 where: short stacking energy: -143.190 Base-Backbone interact. energy: 3.176 local terms energy: -132.810547 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -512.562189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.562189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.505672 (E_RNA) where: Base-Base interactions energy: -388.722 where: short stacking energy: -150.052 Base-Backbone interact. energy: 5.294 local terms energy: -131.077703 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -502.070704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.070704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.881327 (E_RNA) where: Base-Base interactions energy: -370.966 where: short stacking energy: -139.391 Base-Backbone interact. energy: 0.375 local terms energy: -133.382713 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -600.723621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.723621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.138674 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.239 local terms energy: -165.586635 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -600.588191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.588191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.839453 (E_RNA) where: Base-Base interactions energy: -444.385 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.123 local terms energy: -156.331994 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -591.779018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.779018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.300252 (E_RNA) where: Base-Base interactions energy: -437.447 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.011 local terms energy: -154.843163 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -48.178 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: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -592.039004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.039004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.326360 (E_RNA) where: Base-Base interactions energy: -438.201 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.213 local terms energy: -157.069478 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -582.232233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.232233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.451842 (E_RNA) where: Base-Base interactions energy: -442.262 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.042 local terms energy: -140.147580 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -569.463722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.463722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.049021 (E_RNA) where: Base-Base interactions energy: -422.041 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.002 local terms energy: -149.750377 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -565.780855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.780855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.185051 (E_RNA) where: Base-Base interactions energy: -413.139 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.660 local terms energy: -152.385455 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -515.696265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.696265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.789781 (E_RNA) where: Base-Base interactions energy: -391.488 where: short stacking energy: -143.847 Base-Backbone interact. energy: 0.924 local terms energy: -126.226232 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -513.108026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.108026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.573416 (E_RNA) where: Base-Base interactions energy: -385.073 where: short stacking energy: -143.062 Base-Backbone interact. energy: -0.114 local terms energy: -129.385897 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -35.478 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: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -503.146141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.146141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.338775 (E_RNA) where: Base-Base interactions energy: -379.399 where: short stacking energy: -142.635 Base-Backbone interact. energy: -0.336 local terms energy: -127.604320 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -604.184536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.184536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.482531 (E_RNA) where: Base-Base interactions energy: -430.343 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.001 local terms energy: -174.138298 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -50.528 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: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -595.775355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.775355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.069421 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -163.528 Base-Backbone interact. energy: 0.037 local terms energy: -161.894608 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.057 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: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -594.824542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.824542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.972922 (E_RNA) where: Base-Base interactions energy: -435.168 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.000 local terms energy: -159.804402 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -584.460997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.460997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.882373 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.002 local terms energy: -158.042434 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -579.683551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.683551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.834456 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.042 local terms energy: -156.566668 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -568.228327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.228327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.468563 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.017 local terms energy: -150.232341 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -569.096165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.096165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.860235 (E_RNA) where: Base-Base interactions energy: -412.907 where: short stacking energy: -161.676 Base-Backbone interact. energy: 0.998 local terms energy: -157.951157 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -524.233628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.233628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.590265 (E_RNA) where: Base-Base interactions energy: -383.824 where: short stacking energy: -138.113 Base-Backbone interact. energy: 1.775 local terms energy: -143.541883 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -516.860193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.860193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.328362 (E_RNA) where: Base-Base interactions energy: -392.181 where: short stacking energy: -147.103 Base-Backbone interact. energy: -1.354 local terms energy: -131.793340 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 8.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -491.054597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.054597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.792192 (E_RNA) where: Base-Base interactions energy: -367.521 where: short stacking energy: -134.047 Base-Backbone interact. energy: 2.793 local terms energy: -129.063907 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -608.366515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.366515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.693680 (E_RNA) where: Base-Base interactions energy: -447.027 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.123 local terms energy: -161.544038 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -603.379459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.379459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.495716 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.003 local terms energy: -166.068293 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -585.750461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.750461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.092482 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.013 local terms energy: -151.105463 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -47.640 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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -592.987290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.987290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.491317 (E_RNA) where: Base-Base interactions energy: -433.837 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.014 local terms energy: -161.827747 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -583.351167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.351167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.610148 (E_RNA) where: Base-Base interactions energy: -428.981 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.002 local terms energy: -154.627603 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -561.173510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.173510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.300061 (E_RNA) where: Base-Base interactions energy: -419.542 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.158 local terms energy: -141.599381 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -561.278101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.278101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.841030 (E_RNA) where: Base-Base interactions energy: -408.156 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.002 local terms energy: -153.803756 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -523.746416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.746416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.476752 (E_RNA) where: Base-Base interactions energy: -398.735 where: short stacking energy: -147.041 Base-Backbone interact. energy: 1.744 local terms energy: -127.485981 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -494.878036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.878036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.274084 (E_RNA) where: Base-Base interactions energy: -373.485 where: short stacking energy: -140.002 Base-Backbone interact. energy: -0.283 local terms energy: -124.506391 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -487.225476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.225476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.195143 (E_RNA) where: Base-Base interactions energy: -370.087 where: short stacking energy: -126.658 Base-Backbone interact. energy: 1.659 local terms energy: -119.766566 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -596.307445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.307445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.377934 (E_RNA) where: Base-Base interactions energy: -441.939 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.032 local terms energy: -154.407592 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -47.981 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: 284 Temperature: 0.950000 Total energy: -592.998377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.998377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.407540 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -169.279 Base-Backbone interact. energy: 0.429 local terms energy: -166.697231 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -592.433924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.433924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.695546 (E_RNA) where: Base-Base interactions energy: -428.037 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.001 local terms energy: -164.918082 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.262 (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: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -588.092873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.092873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.228696 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.010 local terms energy: -162.026083 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -573.236843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.236843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.822558 (E_RNA) where: Base-Base interactions energy: -416.516 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.055 local terms energy: -157.251013 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -571.166902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.166902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.922093 (E_RNA) where: Base-Base interactions energy: -419.557 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.575 local terms energy: -151.790201 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -50.171 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: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -564.451193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.451193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.154973 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.013 local terms energy: -146.649693 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -515.881160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.881160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.369480 (E_RNA) where: Base-Base interactions energy: -386.194 where: short stacking energy: -135.032 Base-Backbone interact. energy: -0.425 local terms energy: -130.536183 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -496.578792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.578792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.730857 (E_RNA) where: Base-Base interactions energy: -380.069 where: short stacking energy: -131.660 Base-Backbone interact. energy: 2.550 local terms energy: -120.211754 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -11.437 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -503.485871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.485871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.428058 (E_RNA) where: Base-Base interactions energy: -369.596 where: short stacking energy: -131.497 Base-Backbone interact. energy: 0.361 local terms energy: -140.192887 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -608.110961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.110961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.271380 (E_RNA) where: Base-Base interactions energy: -433.490 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.004 local terms energy: -174.776631 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -603.114582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.114582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.268390 (E_RNA) where: Base-Base interactions energy: -441.285 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.000 local terms energy: -162.065613 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -598.979913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.979913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.408073 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.576 local terms energy: -168.017053 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -50.724 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: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -584.327127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.327127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.086030 (E_RNA) where: Base-Base interactions energy: -424.305 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.001 local terms energy: -160.779575 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -570.677114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.677114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.135712 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.291 local terms energy: -149.105950 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -558.118646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.118646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.466630 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.002 local terms energy: -138.656505 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -566.929215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.929215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.214603 (E_RNA) where: Base-Base interactions energy: -417.839 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.299 local terms energy: -149.815473 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -510.550293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.550293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.191091 (E_RNA) where: Base-Base interactions energy: -372.279 where: short stacking energy: -137.970 Base-Backbone interact. energy: 2.265 local terms energy: -144.176761 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -494.181941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.181941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.400575 (E_RNA) where: Base-Base interactions energy: -378.882 where: short stacking energy: -137.389 Base-Backbone interact. energy: 1.953 local terms energy: -118.471161 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -513.226672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.226672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.747980 (E_RNA) where: Base-Base interactions energy: -381.472 where: short stacking energy: -132.040 Base-Backbone interact. energy: 2.754 local terms energy: -136.029889 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -613.317886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.317886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.568874 (E_RNA) where: Base-Base interactions energy: -445.107 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.000 local terms energy: -168.461911 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -597.977560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.977560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.288736 (E_RNA) where: Base-Base interactions energy: -439.304 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.204 local terms energy: -160.037566 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -589.192324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.192324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.592131 (E_RNA) where: Base-Base interactions energy: -437.393 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.000 local terms energy: -152.198654 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -585.743965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.743965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.894895 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.007 local terms energy: -156.840253 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -575.506392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.506392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.017683 (E_RNA) where: Base-Base interactions energy: -421.464 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.319 local terms energy: -154.234355 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -48.941 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: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -560.411246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.411246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.641399 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.006 local terms energy: -141.917027 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -46.971 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: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -561.132936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.132936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.533209 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.003 local terms energy: -140.009004 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -502.888821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.888821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.031321 (E_RNA) where: Base-Base interactions energy: -378.543 where: short stacking energy: -137.988 Base-Backbone interact. energy: 1.280 local terms energy: -130.768420 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -39.898 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: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -494.215096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.215096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.397689 (E_RNA) where: Base-Base interactions energy: -383.992 where: short stacking energy: -142.296 Base-Backbone interact. energy: 1.264 local terms energy: -113.670377 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -495.456332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.456332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.324780 (E_RNA) where: Base-Base interactions energy: -370.484 where: short stacking energy: -135.633 Base-Backbone interact. energy: -0.911 local terms energy: -125.929899 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -37.341 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: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -613.084468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.084468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.531984 (E_RNA) where: Base-Base interactions energy: -447.835 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.180 local terms energy: -165.517101 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -598.319083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.319083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.456798 (E_RNA) where: Base-Base interactions energy: -440.167 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.011 local terms energy: -158.557317 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -608.155975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.155975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.343317 (E_RNA) where: Base-Base interactions energy: -445.041 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.003 local terms energy: -163.299860 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -585.624851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.624851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.217139 (E_RNA) where: Base-Base interactions energy: -430.255 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.005 local terms energy: -156.279817 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -584.036963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.036963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.190735 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.001 local terms energy: -158.377446 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -563.756402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.756402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.056790 (E_RNA) where: Base-Base interactions energy: -414.893 where: short stacking energy: -157.868 Base-Backbone interact. energy: -0.001 local terms energy: -149.162664 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -48.267 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: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -567.601158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.601158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.121519 (E_RNA) where: Base-Base interactions energy: -422.384 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.002 local terms energy: -145.736124 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -47.278 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: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -504.652618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.652618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.337952 (E_RNA) where: Base-Base interactions energy: -375.088 where: short stacking energy: -135.270 Base-Backbone interact. energy: -1.275 local terms energy: -129.975221 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -502.198553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.198553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.936269 (E_RNA) where: Base-Base interactions energy: -377.195 where: short stacking energy: -136.183 Base-Backbone interact. energy: -2.230 local terms energy: -124.510547 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -37.700 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -499.005471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.005471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.865620 (E_RNA) where: Base-Base interactions energy: -367.245 where: short stacking energy: -136.424 Base-Backbone interact. energy: 0.258 local terms energy: -133.879123 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -608.201269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.201269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.495795 (E_RNA) where: Base-Base interactions energy: -444.685 where: short stacking energy: -169.952 Base-Backbone interact. energy: -0.001 local terms energy: -164.045888 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -600.658537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.658537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.905328 (E_RNA) where: Base-Base interactions energy: -447.401 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.123 local terms energy: -153.381733 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -48.822 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: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -599.203868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.203868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.709091 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.158 local terms energy: -168.420401 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.505 (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: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -590.182736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.182736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.690307 (E_RNA) where: Base-Base interactions energy: -435.533 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.001 local terms energy: -155.157147 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -50.233 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: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -575.623356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.623356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.800645 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.002 local terms energy: -163.280778 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -572.994290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.994290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.451815 (E_RNA) where: Base-Base interactions energy: -425.072 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.041 local terms energy: -148.338271 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -48.160 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: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -568.258930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.258930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.875430 (E_RNA) where: Base-Base interactions energy: -419.066 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.004 local terms energy: -149.805196 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -501.893895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.893895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.456068 (E_RNA) where: Base-Base interactions energy: -370.918 where: short stacking energy: -134.984 Base-Backbone interact. energy: -0.939 local terms energy: -132.599491 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 2.562 (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: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -518.033281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.033281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.473039 (E_RNA) where: Base-Base interactions energy: -387.573 where: short stacking energy: -137.656 Base-Backbone interact. energy: 2.996 local terms energy: -133.896177 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -38.420 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: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -487.651369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.651369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.176175 (E_RNA) where: Base-Base interactions energy: -357.345 where: short stacking energy: -123.617 Base-Backbone interact. energy: -0.758 local terms energy: -130.072497 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -37.686 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: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -605.776594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.776594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.013442 (E_RNA) where: Base-Base interactions energy: -443.733 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.047 local terms energy: -162.234152 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -51.344 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: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -604.818649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.818649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.959578 (E_RNA) where: Base-Base interactions energy: -443.824 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.001 local terms energy: -161.134953 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -48.468 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: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -598.389513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.389513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651646 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.018 local terms energy: -166.020652 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -592.648512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.648512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.101006 (E_RNA) where: Base-Base interactions energy: -436.723 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.000 local terms energy: -156.377395 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -570.215048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.215048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.547989 (E_RNA) where: Base-Base interactions energy: -422.674 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.002 local terms energy: -149.312984 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -577.643969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.643969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.779107 (E_RNA) where: Base-Base interactions energy: -422.601 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.002 local terms energy: -155.176477 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -559.500233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.500233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.903367 (E_RNA) where: Base-Base interactions energy: -419.194 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.029 local terms energy: -140.680138 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -50.652 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: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -513.270856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.270856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.092312 (E_RNA) where: Base-Base interactions energy: -384.186 where: short stacking energy: -144.733 Base-Backbone interact. energy: -0.787 local terms energy: -132.119020 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -520.682510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.682510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.685984 (E_RNA) where: Base-Base interactions energy: -391.358 where: short stacking energy: -135.054 Base-Backbone interact. energy: -0.285 local terms energy: -130.042292 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -480.912051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.912051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.035815 (E_RNA) where: Base-Base interactions energy: -363.331 where: short stacking energy: -132.058 Base-Backbone interact. energy: -1.088 local terms energy: -121.616810 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -603.280552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.280552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.895735 (E_RNA) where: Base-Base interactions energy: -444.752 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.001 local terms energy: -159.143153 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -47.622 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: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -601.212977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.212977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.379665 (E_RNA) where: Base-Base interactions energy: -442.243 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.004 local terms energy: -159.781450 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -597.007503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.007503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.203643 (E_RNA) where: Base-Base interactions energy: -440.685 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.013 local terms energy: -156.504672 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -580.342160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.342160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.516301 (E_RNA) where: Base-Base interactions energy: -433.293 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.546 local terms energy: -146.677469 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -48.984 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: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -574.250147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.250147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.413278 (E_RNA) where: Base-Base interactions energy: -422.463 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.290 local terms energy: -152.126710 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -571.259528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.259528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.507235 (E_RNA) where: Base-Base interactions energy: -422.269 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.122 local terms energy: -149.116361 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -560.755616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.755616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.137496 (E_RNA) where: Base-Base interactions energy: -426.025 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.292 local terms energy: -134.819665 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -501.819556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.819556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.998776 (E_RNA) where: Base-Base interactions energy: -371.086 where: short stacking energy: -125.354 Base-Backbone interact. energy: 3.885 local terms energy: -135.797176 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -504.515439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.515439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.706814 (E_RNA) where: Base-Base interactions energy: -378.410 where: short stacking energy: -122.841 Base-Backbone interact. energy: -1.179 local terms energy: -126.117887 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -485.018545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.018545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.982406 (E_RNA) where: Base-Base interactions energy: -365.172 where: short stacking energy: -130.355 Base-Backbone interact. energy: -0.709 local terms energy: -125.100742 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -600.890698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.890698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.948897 (E_RNA) where: Base-Base interactions energy: -443.286 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.003 local terms energy: -158.254812 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -607.093347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.093347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.424978 (E_RNA) where: Base-Base interactions energy: -439.443 where: short stacking energy: -169.389 Base-Backbone interact. energy: 0.476 local terms energy: -168.458864 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -52.380 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: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -607.016095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.016095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.336295 (E_RNA) where: Base-Base interactions energy: -444.825 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.003 local terms energy: -162.508119 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -588.617891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.617891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.162968 (E_RNA) where: Base-Base interactions energy: -429.058 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.015 local terms energy: -160.136264 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -583.842472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.842472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.006678 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -164.012 Base-Backbone interact. energy: -0.006 local terms energy: -144.435936 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -569.577852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.577852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.942151 (E_RNA) where: Base-Base interactions energy: -425.268 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.242 local terms energy: -144.432012 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -50.190 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: 291 Temperature: 1.200000 Total energy: -554.982893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.982893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.818024 (E_RNA) where: Base-Base interactions energy: -400.363 where: short stacking energy: -143.325 Base-Backbone interact. energy: -0.128 local terms energy: -155.326551 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -46.670 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: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -523.188554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.188554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.659314 (E_RNA) where: Base-Base interactions energy: -390.291 where: short stacking energy: -146.258 Base-Backbone interact. energy: 0.621 local terms energy: -136.989798 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -494.993566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.993566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.945171 (E_RNA) where: Base-Base interactions energy: -367.892 where: short stacking energy: -133.779 Base-Backbone interact. energy: 3.314 local terms energy: -131.367064 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -485.095584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.095584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.364928 (E_RNA) where: Base-Base interactions energy: -366.166 where: short stacking energy: -129.141 Base-Backbone interact. energy: -1.200 local terms energy: -123.998638 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -606.905417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.905417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.987644 (E_RNA) where: Base-Base interactions energy: -438.922 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.004 local terms energy: -168.062331 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -601.234548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.234548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.322281 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.165 local terms energy: -165.717965 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -601.343055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.343055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.421070 (E_RNA) where: Base-Base interactions energy: -430.541 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.238 local terms energy: -172.101780 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -591.105776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.105776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.578094 (E_RNA) where: Base-Base interactions energy: -431.334 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.006 local terms energy: -160.238787 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -572.314088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.314088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.248418 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.002 local terms energy: -145.693479 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -576.619277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.619277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.902789 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.000 local terms energy: -153.543554 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -545.380751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.380751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.364849 (E_RNA) where: Base-Base interactions energy: -406.498 where: short stacking energy: -154.563 Base-Backbone interact. energy: -0.574 local terms energy: -139.292832 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -509.420871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.420871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.120249 (E_RNA) where: Base-Base interactions energy: -383.100 where: short stacking energy: -136.353 Base-Backbone interact. energy: -0.940 local terms energy: -127.080326 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -482.728420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.728420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.595651 (E_RNA) where: Base-Base interactions energy: -352.799 where: short stacking energy: -135.012 Base-Backbone interact. energy: -0.169 local terms energy: -132.627844 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -481.257591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.257591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.027175 (E_RNA) where: Base-Base interactions energy: -369.441 where: short stacking energy: -138.020 Base-Backbone interact. energy: 0.308 local terms energy: -115.894165 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -607.073641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.073641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.404477 (E_RNA) where: Base-Base interactions energy: -439.819 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.003 local terms energy: -167.582070 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -605.195995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.195995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.358846 (E_RNA) where: Base-Base interactions energy: -440.202 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.000 local terms energy: -166.916301 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -582.592485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.592485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.865238 (E_RNA) where: Base-Base interactions energy: -425.047 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.001 local terms energy: -157.934963 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -592.353021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.353021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.698647 (E_RNA) where: Base-Base interactions energy: -440.281 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.004 local terms energy: -154.779254 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -588.730782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.730782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.194903 (E_RNA) where: Base-Base interactions energy: -421.268 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.165 local terms energy: -167.761816 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -555.197313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.197313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.557623 (E_RNA) where: Base-Base interactions energy: -418.834 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.005 local terms energy: -136.860782 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -551.337827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.337827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.390504 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -159.633 Base-Backbone interact. energy: 0.901 local terms energy: -132.184247 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -508.594545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.594545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.377613 (E_RNA) where: Base-Base interactions energy: -375.869 where: short stacking energy: -143.275 Base-Backbone interact. energy: -0.492 local terms energy: -136.016570 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -511.015517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.015517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.738549 (E_RNA) where: Base-Base interactions energy: -383.477 where: short stacking energy: -140.597 Base-Backbone interact. energy: 3.056 local terms energy: -134.316767 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -464.841751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.841751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.054580 (E_RNA) where: Base-Base interactions energy: -348.599 where: short stacking energy: -124.961 Base-Backbone interact. energy: 0.811 local terms energy: -120.266514 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 3.213 (S_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: 294 Temperature: 0.900000 Total energy: -613.438570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.438570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.558808 (E_RNA) where: Base-Base interactions energy: -443.296 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.005 local terms energy: -170.257758 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -600.222942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.222942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.370532 (E_RNA) where: Base-Base interactions energy: -449.081 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.126 local terms energy: -151.163828 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -590.348348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.348348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.652111 (E_RNA) where: Base-Base interactions energy: -443.833 where: short stacking energy: -169.542 Base-Backbone interact. energy: -0.157 local terms energy: -146.662488 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -587.974462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.974462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.335617 (E_RNA) where: Base-Base interactions energy: -427.636 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.157 local terms energy: -161.228166 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -576.034835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.034835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.795658 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.174 local terms energy: -157.536972 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -570.659621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.659621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.343689 (E_RNA) where: Base-Base interactions energy: -421.504 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.033 local terms energy: -149.806613 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -536.933419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.933419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.724629 (E_RNA) where: Base-Base interactions energy: -402.856 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.141 local terms energy: -134.727753 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -37.406 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: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -549.447660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.447660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.804951 (E_RNA) where: Base-Base interactions energy: -408.126 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.281 local terms energy: -143.230758 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -516.351228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.351228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.436946 (E_RNA) where: Base-Base interactions energy: -386.466 where: short stacking energy: -142.246 Base-Backbone interact. energy: -0.296 local terms energy: -130.674754 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -473.781963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.781963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.131571 (E_RNA) where: Base-Base interactions energy: -351.217 where: short stacking energy: -123.210 Base-Backbone interact. energy: -1.172 local terms energy: -128.743350 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 7.350 (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: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -612.525475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.525475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.859661 (E_RNA) where: Base-Base interactions energy: -431.215 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.000 local terms energy: -181.644707 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -599.514001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.514001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.776796 (E_RNA) where: Base-Base interactions energy: -438.265 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.001 local terms energy: -161.510694 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -587.021737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.021737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.489622 (E_RNA) where: Base-Base interactions energy: -422.749 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.045 local terms energy: -164.695607 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -589.817643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.817643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.138959 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.002 local terms energy: -158.230574 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -570.775134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.775134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.083832 (E_RNA) where: Base-Base interactions energy: -435.054 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.001 local terms energy: -136.785074 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -549.538743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.538743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.230625 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -149.933 Base-Backbone interact. energy: 0.974 local terms energy: -145.851622 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -578.875284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.875284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.152683 (E_RNA) where: Base-Base interactions energy: -432.972 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.003 local terms energy: -146.178167 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -50.267 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: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -551.688345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.688345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.969283 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -151.618 Base-Backbone interact. energy: -0.007 local terms energy: -135.172133 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -47.791 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: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -533.264840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.264840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.691184 (E_RNA) where: Base-Base interactions energy: -397.620 where: short stacking energy: -143.197 Base-Backbone interact. energy: 0.058 local terms energy: -136.128845 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -37.343 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: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -485.117886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.117886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.314760 (E_RNA) where: Base-Base interactions energy: -367.660 where: short stacking energy: -135.683 Base-Backbone interact. energy: -0.870 local terms energy: -119.784238 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -609.799633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.799633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.078085 (E_RNA) where: Base-Base interactions energy: -443.193 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.042 local terms energy: -166.843608 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -601.725590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.725590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.942457 (E_RNA) where: Base-Base interactions energy: -441.766 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.000 local terms energy: -160.175619 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -586.642978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.642978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.796927 (E_RNA) where: Base-Base interactions energy: -431.667 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.281 local terms energy: -154.848070 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -580.253323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.253323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.621485 (E_RNA) where: Base-Base interactions energy: -437.598 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.002 local terms energy: -145.823849 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.803 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -564.893280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.893280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.042702 (E_RNA) where: Base-Base interactions energy: -422.505 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.001 local terms energy: -142.537011 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -542.202308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.202308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.077691 (E_RNA) where: Base-Base interactions energy: -403.009 where: short stacking energy: -148.470 Base-Backbone interact. energy: -0.034 local terms energy: -140.034786 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -564.063757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.063757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.669500 (E_RNA) where: Base-Base interactions energy: -415.550 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.002 local terms energy: -149.427094 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -557.799522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.799522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.049613 (E_RNA) where: Base-Base interactions energy: -424.126 where: short stacking energy: -159.380 Base-Backbone interact. energy: 2.752 local terms energy: -136.676417 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -473.173455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.173455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.240894 (E_RNA) where: Base-Base interactions energy: -371.862 where: short stacking energy: -128.834 Base-Backbone interact. energy: -0.168 local terms energy: -104.210515 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -4.543 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 3.067 (S_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: 296 Temperature: 1.350000 Total energy: -498.231167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.231167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.908519 (E_RNA) where: Base-Base interactions energy: -378.009 where: short stacking energy: -137.755 Base-Backbone interact. energy: -0.871 local terms energy: -121.028583 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -607.725031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.725031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.873419 (E_RNA) where: Base-Base interactions energy: -442.742 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.634 local terms energy: -164.497991 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -613.970630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.970630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.293985 (E_RNA) where: Base-Base interactions energy: -448.403 where: short stacking energy: -172.683 Base-Backbone interact. energy: -0.000 local terms energy: -165.890501 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -588.879690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.879690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.093930 (E_RNA) where: Base-Base interactions energy: -434.489 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.003 local terms energy: -154.602477 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -48.647 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: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -594.526356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.526356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.898077 (E_RNA) where: Base-Base interactions energy: -439.535 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.223 local terms energy: -155.140141 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -586.394597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.394597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.714648 (E_RNA) where: Base-Base interactions energy: -430.332 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.001 local terms energy: -156.381168 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -571.527346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.527346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.229700 (E_RNA) where: Base-Base interactions energy: -419.210 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.003 local terms energy: -153.016404 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -519.750736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.750736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.235197 (E_RNA) where: Base-Base interactions energy: -387.954 where: short stacking energy: -145.340 Base-Backbone interact. energy: -1.556 local terms energy: -131.724858 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -549.156803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.156803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.291999 (E_RNA) where: Base-Base interactions energy: -405.262 where: short stacking energy: -150.559 Base-Backbone interact. energy: -0.136 local terms energy: -143.893989 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -472.665392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.665392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.404700 (E_RNA) where: Base-Base interactions energy: -353.964 where: short stacking energy: -125.459 Base-Backbone interact. energy: 0.140 local terms energy: -124.580769 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 5.739 (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: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -505.934538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.934538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.983653 (E_RNA) where: Base-Base interactions energy: -377.043 where: short stacking energy: -137.892 Base-Backbone interact. energy: 0.762 local terms energy: -130.702408 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -612.341894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.341894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.398804 (E_RNA) where: Base-Base interactions energy: -439.409 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.175 local terms energy: -172.815257 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -52.744 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -595.451460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.451460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.649935 (E_RNA) where: Base-Base interactions energy: -435.399 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.087 local terms energy: -160.163290 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -589.521837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.521837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.828866 (E_RNA) where: Base-Base interactions energy: -427.901 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.002 local terms energy: -161.926740 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -51.849 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: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -590.441316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.441316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.604474 (E_RNA) where: Base-Base interactions energy: -433.962 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.000 local terms energy: -157.045937 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -579.397815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.397815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.647206 (E_RNA) where: Base-Base interactions energy: -427.558 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.002 local terms energy: -152.343029 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -572.211555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.211555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.602514 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.000 local terms energy: -147.401033 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -50.248 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -558.298035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.298035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.102316 (E_RNA) where: Base-Base interactions energy: -406.096 where: short stacking energy: -155.087 Base-Backbone interact. energy: -0.016 local terms energy: -152.990312 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -48.444 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: 298 Temperature: 1.250000 Total energy: -532.203985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.203985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.894492 (E_RNA) where: Base-Base interactions energy: -389.828 where: short stacking energy: -138.355 Base-Backbone interact. energy: 4.436 local terms energy: -147.502673 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -41.957 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: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -516.331418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.331418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.540568 (E_RNA) where: Base-Base interactions energy: -385.092 where: short stacking energy: -137.950 Base-Backbone interact. energy: -0.144 local terms energy: -133.304623 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -40.324 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: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -481.769502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.769502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.904355 (E_RNA) where: Base-Base interactions energy: -358.084 where: short stacking energy: -123.632 Base-Backbone interact. energy: 0.184 local terms energy: -125.004290 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -605.922453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.922453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.021745 (E_RNA) where: Base-Base interactions energy: -444.660 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.042 local terms energy: -161.536549 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -604.117551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.117551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.253892 (E_RNA) where: Base-Base interactions energy: -434.814 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.243 local terms energy: -169.196712 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -600.556572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.556572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.679229 (E_RNA) where: Base-Base interactions energy: -441.863 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.005 local terms energy: -159.959974 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -585.364884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.364884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.654924 (E_RNA) where: Base-Base interactions energy: -430.190 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.007 local terms energy: -155.458089 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -582.231180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.231180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.434118 (E_RNA) where: Base-Base interactions energy: -426.261 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.049 local terms energy: -156.124355 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -567.782909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.782909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.500974 (E_RNA) where: Base-Base interactions energy: -422.180 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.172 local terms energy: -146.149113 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -49.023 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: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -567.118823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.118823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.371936 (E_RNA) where: Base-Base interactions energy: -422.114 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.280 local terms energy: -145.631575 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -497.973770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.973770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.866953 (E_RNA) where: Base-Base interactions energy: -371.913 where: short stacking energy: -142.085 Base-Backbone interact. energy: -0.528 local terms energy: -127.426786 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -527.883408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.883408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.360458 (E_RNA) where: Base-Base interactions energy: -385.991 where: short stacking energy: -145.932 Base-Backbone interact. energy: 0.148 local terms energy: -145.517566 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -484.056215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.056215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.821496 (E_RNA) where: Base-Base interactions energy: -368.024 where: short stacking energy: -136.496 Base-Backbone interact. energy: 3.619 local terms energy: -121.415930 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -613.605460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.605460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.881714 (E_RNA) where: Base-Base interactions energy: -445.480 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.000 local terms energy: -168.401528 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -51.115 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: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -599.696887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.696887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.775250 (E_RNA) where: Base-Base interactions energy: -438.965 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.001 local terms energy: -161.383593 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -598.685330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.685330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.827429 (E_RNA) where: Base-Base interactions energy: -431.784 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.001 local terms energy: -167.381707 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -585.222260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.222260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.658412 (E_RNA) where: Base-Base interactions energy: -432.312 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.045 local terms energy: -153.606921 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -580.983636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.983636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.221263 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.001 local terms energy: -149.533738 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -571.940962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.940962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.175907 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.001 local terms energy: -149.078483 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -49.767 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: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -567.130010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.130010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.616207 (E_RNA) where: Base-Base interactions energy: -414.769 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.042 local terms energy: -152.805237 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -521.542866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.542866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.818274 (E_RNA) where: Base-Base interactions energy: -388.887 where: short stacking energy: -139.179 Base-Backbone interact. energy: -0.795 local terms energy: -133.654563 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -526.438106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.438106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.010225 (E_RNA) where: Base-Base interactions energy: -385.499 where: short stacking energy: -138.778 Base-Backbone interact. energy: -1.017 local terms energy: -140.493987 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -484.033161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.033161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.866202 (E_RNA) where: Base-Base interactions energy: -363.367 where: short stacking energy: -128.972 Base-Backbone interact. energy: -0.055 local terms energy: -121.444175 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -36.049 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: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -606.151182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.151182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.263805 (E_RNA) where: Base-Base interactions energy: -446.215 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.000 local terms energy: -160.048971 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -599.514574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.514574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.792892 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.003 local terms energy: -167.428255 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -590.309481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.519215 (E_RNA) where: Base-Base interactions energy: -441.350 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.280 local terms energy: -150.383106 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -587.937216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.937216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.350295 (E_RNA) where: Base-Base interactions energy: -437.162 where: short stacking energy: -165.380 Base-Backbone interact. energy: 1.711 local terms energy: -152.899398 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -50.622 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: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -577.709178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.709178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.014114 (E_RNA) where: Base-Base interactions energy: -432.751 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.041 local terms energy: -145.221512 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -571.533031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.533031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.957872 (E_RNA) where: Base-Base interactions energy: -422.932 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.157 local terms energy: -148.868492 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -49.205 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: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -556.623209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.623209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.882808 (E_RNA) where: Base-Base interactions energy: -422.879 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.002 local terms energy: -134.002541 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -47.479 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: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -522.930799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.930799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.333587 (E_RNA) where: Base-Base interactions energy: -398.151 where: short stacking energy: -144.846 Base-Backbone interact. energy: -1.162 local terms energy: -124.924193 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -504.194848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.194848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.049620 (E_RNA) where: Base-Base interactions energy: -388.013 where: short stacking energy: -143.690 Base-Backbone interact. energy: -2.172 local terms energy: -115.864104 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -35.462 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -478.865619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.865619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.503660 (E_RNA) where: Base-Base interactions energy: -357.372 where: short stacking energy: -131.450 Base-Backbone interact. energy: -0.552 local terms energy: -124.579931 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -608.428922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.428922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.618870 (E_RNA) where: Base-Base interactions energy: -442.885 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.007 local terms energy: -165.727161 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -52.348 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: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -604.416295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.416295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.454958 (E_RNA) where: Base-Base interactions energy: -439.558 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.122 local terms energy: -164.774670 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -590.351633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.351633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.443982 (E_RNA) where: Base-Base interactions energy: -427.229 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.003 local terms energy: -163.356626 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -586.663662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.663662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.936978 (E_RNA) where: Base-Base interactions energy: -432.307 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.002 local terms energy: -155.179026 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -582.578753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.578753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.033752 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.002 local terms energy: -147.129472 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -48.485 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: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -576.957770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.957770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.121549 (E_RNA) where: Base-Base interactions energy: -430.655 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.001 local terms energy: -146.465760 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -570.261763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.261763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715093 (E_RNA) where: Base-Base interactions energy: -422.562 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.015 local terms energy: -148.672104 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -511.618421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.618421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.912201 (E_RNA) where: Base-Base interactions energy: -397.750 where: short stacking energy: -142.960 Base-Backbone interact. energy: 0.686 local terms energy: -114.848740 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -515.200728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.200728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.950648 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -142.833 Base-Backbone interact. energy: 0.577 local terms energy: -128.673207 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -40.694 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: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -477.620972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.620972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.006692 (E_RNA) where: Base-Base interactions energy: -368.537 where: short stacking energy: -129.757 Base-Backbone interact. energy: 3.168 local terms energy: -114.637739 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -599.777632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.777632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.008910 (E_RNA) where: Base-Base interactions energy: -440.556 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.068 local terms energy: -159.384552 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -598.972771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.972771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.047604 (E_RNA) where: Base-Base interactions energy: -441.408 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.001 local terms energy: -157.638653 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -591.772547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.772547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165036 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -167.123 Base-Backbone interact. energy: -0.123 local terms energy: -167.018386 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.912 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -586.893227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.893227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.939921 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.239 local terms energy: -156.071468 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -571.631342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.631342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.965609 (E_RNA) where: Base-Base interactions energy: -425.922 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.123 local terms energy: -145.920604 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -576.536666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.536666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.688538 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.000 local terms energy: -147.252422 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -566.131647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.131647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.420833 (E_RNA) where: Base-Base interactions energy: -426.316 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.001 local terms energy: -142.140733 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -543.982250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.982250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.718617 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -150.042 Base-Backbone interact. energy: -0.157 local terms energy: -140.244715 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -39.926 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: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -494.958093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.958093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.095350 (E_RNA) where: Base-Base interactions energy: -368.737 where: short stacking energy: -134.837 Base-Backbone interact. energy: 1.160 local terms energy: -129.103579 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -484.863721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.863721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.582043 (E_RNA) where: Base-Base interactions energy: -361.330 where: short stacking energy: -125.766 Base-Backbone interact. energy: -1.291 local terms energy: -124.960959 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 2.718 (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: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -600.321726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.321726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.717985 (E_RNA) where: Base-Base interactions energy: -440.847 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.001 local terms energy: -159.869928 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -585.181630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.181630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.304604 (E_RNA) where: Base-Base interactions energy: -426.941 where: short stacking energy: -156.537 Base-Backbone interact. energy: -0.189 local terms energy: -158.175043 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -597.842566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.842566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.033141 (E_RNA) where: Base-Base interactions energy: -450.515 where: short stacking energy: -169.286 Base-Backbone interact. energy: -0.002 local terms energy: -147.515672 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -48.592 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -585.027456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.027456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.140772 (E_RNA) where: Base-Base interactions energy: -433.105 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.001 local terms energy: -152.034052 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -578.068182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.068182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.339118 (E_RNA) where: Base-Base interactions energy: -422.881 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.240 local terms energy: -155.218679 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.268 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: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -569.964565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.964565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.206355 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.002 local terms energy: -145.737224 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -541.934476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.934476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.080605 (E_RNA) where: Base-Base interactions energy: -409.253 where: short stacking energy: -147.107 Base-Backbone interact. energy: 1.100 local terms energy: -134.927798 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -548.305417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.305417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.638096 (E_RNA) where: Base-Base interactions energy: -409.062 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.082 local terms energy: -139.494437 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -46.545 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: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -533.188526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.188526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.407436 (E_RNA) where: Base-Base interactions energy: -406.500 where: short stacking energy: -144.948 Base-Backbone interact. energy: 0.117 local terms energy: -127.025395 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -486.098736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.098736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.195524 (E_RNA) where: Base-Base interactions energy: -373.422 where: short stacking energy: -137.168 Base-Backbone interact. energy: 1.494 local terms energy: -117.268370 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 3.097 (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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -609.320358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.320358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.465853 (E_RNA) where: Base-Base interactions energy: -461.023 where: short stacking energy: -177.854 Base-Backbone interact. energy: -0.001 local terms energy: -148.526274 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -596.256501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.256501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.604943 (E_RNA) where: Base-Base interactions energy: -436.396 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.006 local terms energy: -161.055892 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -574.254745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.254745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861793 (E_RNA) where: Base-Base interactions energy: -417.815 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.033 local terms energy: -157.013788 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -576.598640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.688743 (E_RNA) where: Base-Base interactions energy: -435.996 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.283 local terms energy: -140.409660 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -579.337217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.337217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.802535 (E_RNA) where: Base-Base interactions energy: -429.903 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.003 local terms energy: -150.543410 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -575.530642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.530642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.033321 (E_RNA) where: Base-Base interactions energy: -431.277 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.002 local terms energy: -144.754171 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -47.034 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: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -537.143960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.143960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.141149 (E_RNA) where: Base-Base interactions energy: -395.677 where: short stacking energy: -141.078 Base-Backbone interact. energy: -1.092 local terms energy: -141.372118 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -521.330378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.330378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.224564 (E_RNA) where: Base-Base interactions energy: -397.401 where: short stacking energy: -148.105 Base-Backbone interact. energy: -1.803 local terms energy: -123.020560 where: bonds (distance) C4'-P energy: -10.253 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -553.436746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.436746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.150861 (E_RNA) where: Base-Base interactions energy: -400.148 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.450 local terms energy: -153.553194 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -45.448 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: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -489.193346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.193346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.736498 (E_RNA) where: Base-Base interactions energy: -362.103 where: short stacking energy: -130.117 Base-Backbone interact. energy: -0.633 local terms energy: -133.999894 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 7.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -603.114283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.114283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.201434 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.001 local terms energy: -166.825271 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -50.357 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: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -602.910222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.910222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.225709 (E_RNA) where: Base-Base interactions energy: -437.020 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.239 local terms energy: -165.994559 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -584.638223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.638223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.875976 (E_RNA) where: Base-Base interactions energy: -443.082 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.001 local terms energy: -141.792603 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -571.473934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.473934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.862440 (E_RNA) where: Base-Base interactions energy: -424.034 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.057 local terms energy: -147.771719 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -582.116947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.116947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.441608 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.280 local terms energy: -155.117817 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -568.326410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.326410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.959282 (E_RNA) where: Base-Base interactions energy: -416.852 where: short stacking energy: -154.702 Base-Backbone interact. energy: -0.003 local terms energy: -152.791937 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -527.585025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.585025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.651743 (E_RNA) where: Base-Base interactions energy: -389.934 where: short stacking energy: -140.276 Base-Backbone interact. energy: -1.425 local terms energy: -139.292510 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -510.519911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.519911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.466529 (E_RNA) where: Base-Base interactions energy: -377.795 where: short stacking energy: -136.158 Base-Backbone interact. energy: 0.509 local terms energy: -135.179848 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -492.704737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.704737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.063344 (E_RNA) where: Base-Base interactions energy: -372.323 where: short stacking energy: -135.717 Base-Backbone interact. energy: -0.290 local terms energy: -123.450537 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -531.181969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.181969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.539196 (E_RNA) where: Base-Base interactions energy: -393.549 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.002 local terms energy: -139.987749 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -612.751030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.751030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.980873 (E_RNA) where: Base-Base interactions energy: -451.524 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.002 local terms energy: -161.454680 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -604.667882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.667882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.957234 (E_RNA) where: Base-Base interactions energy: -445.614 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.042 local terms energy: -159.301028 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -584.140085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.140085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.224411 (E_RNA) where: Base-Base interactions energy: -437.523 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.002 local terms energy: -146.699967 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -595.740759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.740759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.000941 (E_RNA) where: Base-Base interactions energy: -438.794 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.042 local terms energy: -157.165519 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -569.899015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.899015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.128503 (E_RNA) where: Base-Base interactions energy: -423.715 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.016 local terms energy: -146.740759 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -564.696006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.696006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.323760 (E_RNA) where: Base-Base interactions energy: -417.711 where: short stacking energy: -152.725 Base-Backbone interact. energy: -0.001 local terms energy: -147.611436 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -521.108448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.108448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.805516 (E_RNA) where: Base-Base interactions energy: -393.398 where: short stacking energy: -139.340 Base-Backbone interact. energy: -0.766 local terms energy: -129.642123 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 2.697 (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: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -516.494430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.494430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.179615 (E_RNA) where: Base-Base interactions energy: -377.807 where: short stacking energy: -131.547 Base-Backbone interact. energy: -0.765 local terms energy: -141.607423 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -484.154818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.154818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.039649 (E_RNA) where: Base-Base interactions energy: -354.781 where: short stacking energy: -124.267 Base-Backbone interact. energy: 0.195 local terms energy: -132.454423 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -38.399 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: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -544.862808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.862808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.681048 (E_RNA) where: Base-Base interactions energy: -413.740 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.002 local terms energy: -131.939095 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -49.310 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: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -611.781092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.781092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.958386 (E_RNA) where: Base-Base interactions energy: -442.092 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.010 local terms energy: -169.856195 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.116 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: 308 Temperature: 0.950000 Total energy: -600.929284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.929284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.271630 (E_RNA) where: Base-Base interactions energy: -427.393 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.007 local terms energy: -173.872128 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -593.165390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.165390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.222265 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.123 local terms energy: -164.331409 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -582.064129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.537137 (E_RNA) where: Base-Base interactions energy: -426.218 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.365 local terms energy: -155.954672 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -574.004494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.004494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.302574 (E_RNA) where: Base-Base interactions energy: -414.768 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.316 local terms energy: -159.267411 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -584.520360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.520360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.750493 (E_RNA) where: Base-Base interactions energy: -434.981 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.001 local terms energy: -149.768636 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -513.265979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.265979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.432366 (E_RNA) where: Base-Base interactions energy: -380.176 where: short stacking energy: -146.178 Base-Backbone interact. energy: 0.142 local terms energy: -134.397841 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -33.374 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: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -522.712252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.712252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.446903 (E_RNA) where: Base-Base interactions energy: -395.521 where: short stacking energy: -146.689 Base-Backbone interact. energy: -0.625 local terms energy: -127.301355 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -549.291445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.291445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.509566 (E_RNA) where: Base-Base interactions energy: -404.429 where: short stacking energy: -158.862 Base-Backbone interact. energy: 0.687 local terms energy: -145.767514 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -46.146 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: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -498.330219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.330219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.791210 (E_RNA) where: Base-Base interactions energy: -368.022 where: short stacking energy: -135.254 Base-Backbone interact. energy: -0.595 local terms energy: -131.174889 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -606.320148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.320148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.784733 (E_RNA) where: Base-Base interactions energy: -438.688 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.006 local terms energy: -168.090779 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -611.525304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.525304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.913418 (E_RNA) where: Base-Base interactions energy: -442.824 where: short stacking energy: -167.075 Base-Backbone interact. energy: -0.000 local terms energy: -169.088959 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.587 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -601.182179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.182179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.470792 (E_RNA) where: Base-Base interactions energy: -436.159 where: short stacking energy: -169.061 Base-Backbone interact. energy: -0.001 local terms energy: -165.311295 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -579.601887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.601887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.299621 (E_RNA) where: Base-Base interactions energy: -427.137 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.055 local terms energy: -155.621314 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -591.103716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.103716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.599792 (E_RNA) where: Base-Base interactions energy: -432.008 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.003 local terms energy: -159.588839 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -567.039026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.039026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.307243 (E_RNA) where: Base-Base interactions energy: -411.998 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.003 local terms energy: -155.305760 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -50.003 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: 309 Temperature: 1.200000 Total energy: -522.882187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.882187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.108388 (E_RNA) where: Base-Base interactions energy: -401.568 where: short stacking energy: -143.160 Base-Backbone interact. energy: 1.705 local terms energy: -123.245854 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -558.358883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.358883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.398864 (E_RNA) where: Base-Base interactions energy: -403.765 where: short stacking energy: -146.881 Base-Backbone interact. energy: -0.245 local terms energy: -154.389215 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -47.623 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: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -508.635201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.635201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.633288 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -144.785 Base-Backbone interact. energy: -0.368 local terms energy: -117.578592 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -35.166 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -479.304993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.304993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.934378 (E_RNA) where: Base-Base interactions energy: -360.082 where: short stacking energy: -120.004 Base-Backbone interact. energy: -0.705 local terms energy: -120.148051 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -613.765120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.765120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.348428 (E_RNA) where: Base-Base interactions energy: -447.415 where: short stacking energy: -166.725 Base-Backbone interact. energy: -1.274 local terms energy: -165.659590 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -53.081 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -602.756967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.756967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.834817 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.020 local terms energy: -167.133133 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -602.753541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.753541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.086533 (E_RNA) where: Base-Base interactions energy: -443.568 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.002 local terms energy: -159.690256 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -584.864299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.864299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.011664 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.257 local terms energy: -149.839043 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -582.864658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.864658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.045806 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.001 local terms energy: -154.216284 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -571.902567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.902567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.196347 (E_RNA) where: Base-Base interactions energy: -424.280 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.001 local terms energy: -147.915175 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -50.077 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: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -565.380244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.380244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.806532 (E_RNA) where: Base-Base interactions energy: -412.786 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.002 local terms energy: -153.018949 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.605 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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -512.159405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.159405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.937097 (E_RNA) where: Base-Base interactions energy: -382.359 where: short stacking energy: -143.603 Base-Backbone interact. energy: 0.436 local terms energy: -132.013566 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -39.317 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: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -509.331163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.331163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.941125 (E_RNA) where: Base-Base interactions energy: -385.772 where: short stacking energy: -131.327 Base-Backbone interact. energy: 1.990 local terms energy: -126.159173 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -36.570 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: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -480.968792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.968792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.208003 (E_RNA) where: Base-Base interactions energy: -359.379 where: short stacking energy: -134.540 Base-Backbone interact. energy: -0.736 local terms energy: -126.092927 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 5.239 (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: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -610.187688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.187688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.608670 (E_RNA) where: Base-Base interactions energy: -443.796 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.001 local terms energy: -166.811624 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -598.472187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.472187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.644883 (E_RNA) where: Base-Base interactions energy: -443.912 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.000 local terms energy: -154.732783 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -592.821952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.881533 (E_RNA) where: Base-Base interactions energy: -430.172 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.001 local terms energy: -162.708717 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -577.940668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.940668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.172825 (E_RNA) where: Base-Base interactions energy: -421.197 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.158 local terms energy: -156.818687 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -575.061694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.061694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.442220 (E_RNA) where: Base-Base interactions energy: -416.034 where: short stacking energy: -155.770 Base-Backbone interact. energy: -0.002 local terms energy: -159.406568 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -49.142 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: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -574.576919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.576919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.783191 (E_RNA) where: Base-Base interactions energy: -420.557 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.005 local terms energy: -154.221020 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -48.024 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: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -558.883374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.883374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.108466 (E_RNA) where: Base-Base interactions energy: -421.269 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.002 local terms energy: -139.191356 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -516.520043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.520043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.432351 (E_RNA) where: Base-Base interactions energy: -389.937 where: short stacking energy: -140.327 Base-Backbone interact. energy: -0.457 local terms energy: -127.037892 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -37.389 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: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -501.341598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.341598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.131729 (E_RNA) where: Base-Base interactions energy: -361.549 where: short stacking energy: -125.947 Base-Backbone interact. energy: -1.160 local terms energy: -141.422224 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -495.526702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.526702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.586695 (E_RNA) where: Base-Base interactions energy: -356.506 where: short stacking energy: -130.233 Base-Backbone interact. energy: -0.202 local terms energy: -140.879153 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -605.826665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.826665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.913302 (E_RNA) where: Base-Base interactions energy: -439.719 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.000 local terms energy: -166.194096 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -51.305 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: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -604.897547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.897547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.968474 (E_RNA) where: Base-Base interactions energy: -440.796 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.157 local terms energy: -164.014657 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -605.641367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.641367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.711500 (E_RNA) where: Base-Base interactions energy: -442.673 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.001 local terms energy: -163.037767 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.691 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: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -584.227751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.227751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.625894 (E_RNA) where: Base-Base interactions energy: -428.169 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.001 local terms energy: -156.455500 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -580.250013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.250013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.470796 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.042 local terms energy: -151.830438 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -47.670 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: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -569.639158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.639158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.059779 (E_RNA) where: Base-Base interactions energy: -419.719 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.003 local terms energy: -150.337860 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -49.300 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: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -531.492429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.492429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.438766 (E_RNA) where: Base-Base interactions energy: -410.255 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.358 local terms energy: -121.825386 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -35.743 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: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -557.951086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.951086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.485739 (E_RNA) where: Base-Base interactions energy: -424.303 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.002 local terms energy: -134.181630 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -47.960 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: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -497.474210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.474210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.661235 (E_RNA) where: Base-Base interactions energy: -370.892 where: short stacking energy: -130.038 Base-Backbone interact. energy: 1.038 local terms energy: -129.807200 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -38.289 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: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -501.778776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.778776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.383534 (E_RNA) where: Base-Base interactions energy: -380.055 where: short stacking energy: -135.439 Base-Backbone interact. energy: -1.426 local terms energy: -121.902129 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -605.345605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.345605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.870505 (E_RNA) where: Base-Base interactions energy: -440.218 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.002 local terms energy: -165.649746 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -48.821 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: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -598.724590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.724590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.006029 (E_RNA) where: Base-Base interactions energy: -439.745 where: short stacking energy: -172.625 Base-Backbone interact. energy: -0.000 local terms energy: -159.260576 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -588.507591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.507591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.862522 (E_RNA) where: Base-Base interactions energy: -428.293 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.002 local terms energy: -160.568133 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -585.293434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.293434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.038257 (E_RNA) where: Base-Base interactions energy: -426.608 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.001 local terms energy: -159.429480 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -573.560643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.560643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.714630 (E_RNA) where: Base-Base interactions energy: -420.352 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.000 local terms energy: -153.362903 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -45.519 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: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -570.629305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.629305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.142003 (E_RNA) where: Base-Base interactions energy: -419.019 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.045 local terms energy: -152.078113 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -48.032 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: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -529.830672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.830672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.334134 (E_RNA) where: Base-Base interactions energy: -401.701 where: short stacking energy: -141.243 Base-Backbone interact. energy: 0.148 local terms energy: -128.781050 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -551.512492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.512492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.335890 (E_RNA) where: Base-Base interactions energy: -404.957 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.038 local terms energy: -147.341136 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -486.429485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.429485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.930746 (E_RNA) where: Base-Base interactions energy: -367.165 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.810 local terms energy: -122.954989 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -497.565490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.565490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.686595 (E_RNA) where: Base-Base interactions energy: -358.959 where: short stacking energy: -126.047 Base-Backbone interact. energy: -0.778 local terms energy: -138.950125 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -37.853 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: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -605.204619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.204619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.590838 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.002 local terms energy: -167.149615 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -608.003900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.003900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.507546 (E_RNA) where: Base-Base interactions energy: -442.938 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.001 local terms energy: -165.568594 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -50.888 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: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -593.765775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.765775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.217420 (E_RNA) where: Base-Base interactions energy: -436.190 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.211 local terms energy: -157.816141 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -583.999618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.999618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.484176 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.001 local terms energy: -164.770974 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -575.184968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.184968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.342194 (E_RNA) where: Base-Base interactions energy: -427.265 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.001 local terms energy: -148.076200 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -47.056 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: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -559.798369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.798369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.833139 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.485 local terms energy: -140.042648 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -565.730270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.730270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.161557 (E_RNA) where: Base-Base interactions energy: -411.835 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.280 local terms energy: -154.046940 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -49.066 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: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -516.311489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.311489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.892094 (E_RNA) where: Base-Base interactions energy: -390.411 where: short stacking energy: -138.459 Base-Backbone interact. energy: -0.483 local terms energy: -125.998564 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -38.947 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: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -498.969595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.969595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.771336 (E_RNA) where: Base-Base interactions energy: -366.234 where: short stacking energy: -144.976 Base-Backbone interact. energy: -0.534 local terms energy: -133.003749 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -475.830201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.830201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.645654 (E_RNA) where: Base-Base interactions energy: -353.497 where: short stacking energy: -126.658 Base-Backbone interact. energy: 5.757 local terms energy: -129.906101 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -608.457351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.457351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.721119 (E_RNA) where: Base-Base interactions energy: -437.153 where: short stacking energy: -171.513 Base-Backbone interact. energy: -0.022 local terms energy: -171.545484 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -50.631 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: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -600.534922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.534922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.934663 (E_RNA) where: Base-Base interactions energy: -439.311 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.010 local terms energy: -162.216772 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -588.712044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.712044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.102929 (E_RNA) where: Base-Base interactions energy: -435.542 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.000 local terms energy: -153.560823 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -586.923883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.923883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.078124 (E_RNA) where: Base-Base interactions energy: -437.424 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.041 local terms energy: -149.612526 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -576.752017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.752017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.383580 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.143 local terms energy: -154.603764 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -574.981167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.981167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.754702 (E_RNA) where: Base-Base interactions energy: -416.765 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.001 local terms energy: -158.988925 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -554.269569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.269569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.484280 (E_RNA) where: Base-Base interactions energy: -413.615 where: short stacking energy: -149.908 Base-Backbone interact. energy: -0.008 local terms energy: -140.860871 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -49.535 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: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -515.794438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.794438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.112049 (E_RNA) where: Base-Base interactions energy: -411.225 where: short stacking energy: -147.686 Base-Backbone interact. energy: -0.065 local terms energy: -104.821520 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -498.881130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.881130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.866119 (E_RNA) where: Base-Base interactions energy: -373.860 where: short stacking energy: -134.494 Base-Backbone interact. energy: 6.570 local terms energy: -132.575991 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -40.320 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: 315 Temperature: 1.350000 Total energy: -483.141645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.141645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.785975 (E_RNA) where: Base-Base interactions energy: -367.213 where: short stacking energy: -132.713 Base-Backbone interact. energy: 0.390 local terms energy: -118.962613 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -609.108896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.108896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.219507 (E_RNA) where: Base-Base interactions energy: -445.325 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.000 local terms energy: -163.893769 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -51.990 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: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -595.172172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.172172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.292812 (E_RNA) where: Base-Base interactions energy: -438.407 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.001 local terms energy: -156.884275 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -595.195819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.195819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.468516 (E_RNA) where: Base-Base interactions energy: -433.764 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.320 local terms energy: -161.385085 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -51.278 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: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -578.050771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.050771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.292561 (E_RNA) where: Base-Base interactions energy: -421.948 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.001 local terms energy: -156.540199 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.242 (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: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -578.306342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.306342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.629040 (E_RNA) where: Base-Base interactions energy: -418.828 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.001 local terms energy: -159.799833 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -571.404203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.404203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.682675 (E_RNA) where: Base-Base interactions energy: -420.959 where: short stacking energy: -155.096 Base-Backbone interact. energy: 0.438 local terms energy: -151.161161 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -577.744713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.744713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.879948 (E_RNA) where: Base-Base interactions energy: -421.857 where: short stacking energy: -156.948 Base-Backbone interact. energy: -0.001 local terms energy: -156.022222 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -522.579998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.579998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.939127 (E_RNA) where: Base-Base interactions energy: -391.746 where: short stacking energy: -143.085 Base-Backbone interact. energy: -0.691 local terms energy: -130.501881 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -38.546 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: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -530.463512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.463512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.066783 (E_RNA) where: Base-Base interactions energy: -399.738 where: short stacking energy: -154.189 Base-Backbone interact. energy: 4.343 local terms energy: -135.671616 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -471.245068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.245068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.596938 (E_RNA) where: Base-Base interactions energy: -358.292 where: short stacking energy: -129.839 Base-Backbone interact. energy: 2.272 local terms energy: -121.577430 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -606.763982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.763982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.863715 (E_RNA) where: Base-Base interactions energy: -444.429 where: short stacking energy: -173.817 Base-Backbone interact. energy: -0.041 local terms energy: -162.677403 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -596.881623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.881623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.067628 (E_RNA) where: Base-Base interactions energy: -438.985 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.583 local terms energy: -157.500338 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -587.374455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.374455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.514695 (E_RNA) where: Base-Base interactions energy: -432.964 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.002 local terms energy: -154.549137 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.506 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: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -581.822762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.822762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.965369 (E_RNA) where: Base-Base interactions energy: -428.989 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.156 local terms energy: -152.820756 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -582.008791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.008791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.171929 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.000 local terms energy: -151.821223 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -572.782390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.782390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952882 (E_RNA) where: Base-Base interactions energy: -427.740 where: short stacking energy: -160.110 Base-Backbone interact. energy: -0.001 local terms energy: -145.212113 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -49.271 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: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -569.936458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.936458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.605603 (E_RNA) where: Base-Base interactions energy: -415.493 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.000 local terms energy: -155.112650 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -51.314 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: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -524.358087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.358087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.171883 (E_RNA) where: Base-Base interactions energy: -403.657 where: short stacking energy: -146.228 Base-Backbone interact. energy: 0.806 local terms energy: -122.321018 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -39.590 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: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -497.312745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.312745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.945596 (E_RNA) where: Base-Base interactions energy: -378.504 where: short stacking energy: -139.469 Base-Backbone interact. energy: -0.475 local terms energy: -122.966720 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -468.165519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.165519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.513145 (E_RNA) where: Base-Base interactions energy: -356.048 where: short stacking energy: -129.639 Base-Backbone interact. energy: 4.875 local terms energy: -123.340240 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -611.930059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.930059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.187846 (E_RNA) where: Base-Base interactions energy: -440.280 where: short stacking energy: -168.404 Base-Backbone interact. energy: -0.003 local terms energy: -171.904988 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -51.433 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: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -601.834179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.834179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.983303 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.001 local terms energy: -163.763518 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -590.944835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.944835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.143477 (E_RNA) where: Base-Base interactions energy: -433.668 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.289 local terms energy: -157.186934 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -600.619991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.619991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.929663 (E_RNA) where: Base-Base interactions energy: -436.775 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.000 local terms energy: -164.154203 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -49.423 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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -579.557559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.557559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.976511 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.049 local terms energy: -161.014344 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -581.853280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.853280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.947967 (E_RNA) where: Base-Base interactions energy: -434.520 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.001 local terms energy: -148.047021 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -568.433948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.433948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.131206 (E_RNA) where: Base-Base interactions energy: -420.498 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.001 local terms energy: -148.632193 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -47.070 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: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -528.639729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.639729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.788457 (E_RNA) where: Base-Base interactions energy: -379.989 where: short stacking energy: -138.334 Base-Backbone interact. energy: -0.728 local terms energy: -151.071515 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -41.487 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -518.365008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.365008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.586764 (E_RNA) where: Base-Base interactions energy: -395.235 where: short stacking energy: -151.768 Base-Backbone interact. energy: -0.535 local terms energy: -123.816653 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -489.360479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.360479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.557233 (E_RNA) where: Base-Base interactions energy: -368.379 where: short stacking energy: -132.659 Base-Backbone interact. energy: -0.187 local terms energy: -124.990911 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -604.489436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.489436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.739059 (E_RNA) where: Base-Base interactions energy: -437.399 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.000 local terms energy: -167.339883 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -592.361204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.361204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.429467 (E_RNA) where: Base-Base interactions energy: -440.540 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.000 local terms energy: -151.888506 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.114 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: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -593.538265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.538265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.614852 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.575 local terms energy: -157.133156 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -597.301771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.301771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.506041 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.295 local terms energy: -161.355903 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -577.252618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.252618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.849696 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.005 local terms energy: -144.909175 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -588.811934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.811934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.230443 (E_RNA) where: Base-Base interactions energy: -425.933 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.005 local terms energy: -163.292803 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -49.461 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: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -557.524423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.524423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.035304 (E_RNA) where: Base-Base interactions energy: -409.920 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.588 local terms energy: -147.633665 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -501.475028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.475028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.155790 (E_RNA) where: Base-Base interactions energy: -374.417 where: short stacking energy: -141.102 Base-Backbone interact. energy: -0.535 local terms energy: -130.203013 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -496.078351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.078351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.633282 (E_RNA) where: Base-Base interactions energy: -375.331 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.345 local terms energy: -120.957531 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -479.106892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.106892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.444664 (E_RNA) where: Base-Base interactions energy: -373.881 where: short stacking energy: -137.816 Base-Backbone interact. energy: 0.155 local terms energy: -107.718264 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -613.720363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.720363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.981931 (E_RNA) where: Base-Base interactions energy: -451.795 where: short stacking energy: -175.116 Base-Backbone interact. energy: -0.243 local terms energy: -161.943043 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -595.938908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.938908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.065291 (E_RNA) where: Base-Base interactions energy: -432.747 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.004 local terms energy: -163.314575 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -50.657 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: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -598.383528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.383528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.949122 (E_RNA) where: Base-Base interactions energy: -436.334 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.001 local terms energy: -162.614128 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -50.071 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: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -573.465951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.465951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.990070 (E_RNA) where: Base-Base interactions energy: -430.472 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.156 local terms energy: -143.361225 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -47.091 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: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -590.384916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.384916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.506392 (E_RNA) where: Base-Base interactions energy: -435.223 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.002 local terms energy: -155.281411 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -50.569 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: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -571.709079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.709079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.423033 (E_RNA) where: Base-Base interactions energy: -426.478 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.002 local terms energy: -145.943609 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -46.014 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: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -563.609741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.609741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.157507 (E_RNA) where: Base-Base interactions energy: -422.428 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.462 local terms energy: -145.513904 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -489.931995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.931995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.660404 (E_RNA) where: Base-Base interactions energy: -379.069 where: short stacking energy: -137.006 Base-Backbone interact. energy: 2.570 local terms energy: -115.160863 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -38.178 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: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -485.982581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.982581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.982244 (E_RNA) where: Base-Base interactions energy: -359.702 where: short stacking energy: -132.462 Base-Backbone interact. energy: 1.413 local terms energy: -130.693145 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -457.996760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.996760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.426350 (E_RNA) where: Base-Base interactions energy: -347.088 where: short stacking energy: -121.800 Base-Backbone interact. energy: 0.314 local terms energy: -115.093214 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -602.631434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.631434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.888214 (E_RNA) where: Base-Base interactions energy: -441.401 where: short stacking energy: -171.485 Base-Backbone interact. energy: -0.001 local terms energy: -161.485898 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -602.218560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.218560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.562985 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -170.087 Base-Backbone interact. energy: -0.001 local terms energy: -163.031773 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -601.090348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.090348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.715013 (E_RNA) where: Base-Base interactions energy: -434.598 where: short stacking energy: -172.950 Base-Backbone interact. energy: -0.001 local terms energy: -167.115293 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -585.139123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.139123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.878706 (E_RNA) where: Base-Base interactions energy: -433.363 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.002 local terms energy: -152.514562 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -583.834909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.834909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.562868 (E_RNA) where: Base-Base interactions energy: -429.641 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.001 local terms energy: -154.920319 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -48.006 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: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -565.293267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.293267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.997321 (E_RNA) where: Base-Base interactions energy: -416.346 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.046 local terms energy: -149.605236 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -47.060 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: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -556.287055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.287055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.846854 (E_RNA) where: Base-Base interactions energy: -412.177 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.005 local terms energy: -145.011682 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -500.146761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.146761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.380869 (E_RNA) where: Base-Base interactions energy: -378.201 where: short stacking energy: -135.000 Base-Backbone interact. energy: 2.728 local terms energy: -127.907581 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 3.234 (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: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -508.674620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.674620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.341724 (E_RNA) where: Base-Base interactions energy: -378.745 where: short stacking energy: -133.302 Base-Backbone interact. energy: 0.682 local terms energy: -138.278857 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 7.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -470.815257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.815257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.989405 (E_RNA) where: Base-Base interactions energy: -352.803 where: short stacking energy: -124.614 Base-Backbone interact. energy: -0.675 local terms energy: -118.512033 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -36.286 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: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -612.477422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.477422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.790939 (E_RNA) where: Base-Base interactions energy: -445.335 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.001 local terms energy: -167.454806 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -606.638677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.638677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.722289 (E_RNA) where: Base-Base interactions energy: -438.665 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.050 local terms energy: -168.007220 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -49.804 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: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -598.882323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.882323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.167575 (E_RNA) where: Base-Base interactions energy: -440.404 where: short stacking energy: -170.192 Base-Backbone interact. energy: -0.001 local terms energy: -158.761709 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -52.001 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: 322 Temperature: 1.050000 Total energy: -582.345496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.345496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.465791 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.043 local terms energy: -154.382725 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -48.399 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: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -571.966589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.966589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.928826 (E_RNA) where: Base-Base interactions energy: -420.685 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.012 local terms energy: -152.231843 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -564.343057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.343057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.625048 (E_RNA) where: Base-Base interactions energy: -416.086 where: short stacking energy: -156.181 Base-Backbone interact. energy: -0.002 local terms energy: -148.537263 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -48.124 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: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -563.673134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.673134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.469597 (E_RNA) where: Base-Base interactions energy: -408.793 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.005 local terms energy: -155.671504 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -484.208554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.208554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.034863 (E_RNA) where: Base-Base interactions energy: -355.274 where: short stacking energy: -130.535 Base-Backbone interact. energy: -0.233 local terms energy: -132.527533 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -37.727 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: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -497.284469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.284469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.055350 (E_RNA) where: Base-Base interactions energy: -370.926 where: short stacking energy: -136.099 Base-Backbone interact. energy: 0.085 local terms energy: -131.374076 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -480.390059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.390059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.252645 (E_RNA) where: Base-Base interactions energy: -367.844 where: short stacking energy: -131.384 Base-Backbone interact. energy: -0.692 local terms energy: -117.716736 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -616.539517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.539517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.887662 (E_RNA) where: Base-Base interactions energy: -441.057 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.001 local terms energy: -175.830416 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -51.896 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: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -598.322359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.322359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659285 (E_RNA) where: Base-Base interactions energy: -436.133 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.083 local terms energy: -162.443627 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -48.225 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: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -597.735809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.735809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.814296 (E_RNA) where: Base-Base interactions energy: -438.352 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.001 local terms energy: -159.707700 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -588.476871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.476871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.022756 (E_RNA) where: Base-Base interactions energy: -431.963 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.001 local terms energy: -157.058586 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -573.503611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.503611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.799483 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.006 local terms energy: -142.742167 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -563.834086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.834086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.129599 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.628 local terms energy: -147.391479 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -557.915194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.915194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.058126 (E_RNA) where: Base-Base interactions energy: -415.772 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.003 local terms energy: -142.282788 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -503.968116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.968116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.077127 (E_RNA) where: Base-Base interactions energy: -375.942 where: short stacking energy: -134.137 Base-Backbone interact. energy: 0.514 local terms energy: -130.472536 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -487.761124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.761124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.755120 (E_RNA) where: Base-Base interactions energy: -368.076 where: short stacking energy: -139.726 Base-Backbone interact. energy: -0.330 local terms energy: -122.349396 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -482.180563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.180563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.020871 (E_RNA) where: Base-Base interactions energy: -357.244 where: short stacking energy: -134.609 Base-Backbone interact. energy: -0.191 local terms energy: -130.586085 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -603.426552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.426552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.770564 (E_RNA) where: Base-Base interactions energy: -437.755 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.214 local terms energy: -165.801760 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -598.691125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.691125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.009035 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.001 local terms energy: -161.042538 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -594.727595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.727595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.000355 (E_RNA) where: Base-Base interactions energy: -441.535 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.001 local terms energy: -154.399195 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -585.466101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.136946 (E_RNA) where: Base-Base interactions energy: -428.935 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.005 local terms energy: -157.197173 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -569.109762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.109762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.210584 (E_RNA) where: Base-Base interactions energy: -420.033 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.280 local terms energy: -148.897200 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -47.974 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -570.369081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.369081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.960651 (E_RNA) where: Base-Base interactions energy: -415.632 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.011 local terms energy: -156.317136 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -568.920060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.920060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.306711 (E_RNA) where: Base-Base interactions energy: -419.256 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.006 local terms energy: -150.375665 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -506.686410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.686410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.684513 (E_RNA) where: Base-Base interactions energy: -381.737 where: short stacking energy: -133.394 Base-Backbone interact. energy: 1.185 local terms energy: -131.239508 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 4.998 (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: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -512.922409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.922409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.060852 (E_RNA) where: Base-Base interactions energy: -375.851 where: short stacking energy: -135.414 Base-Backbone interact. energy: -0.208 local terms energy: -138.002301 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -472.135529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.135529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.052175 (E_RNA) where: Base-Base interactions energy: -348.067 where: short stacking energy: -120.003 Base-Backbone interact. energy: 3.954 local terms energy: -131.940024 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -604.530797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.530797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.788995 (E_RNA) where: Base-Base interactions energy: -443.283 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.003 local terms energy: -161.502664 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -595.819909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.819909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.952184 (E_RNA) where: Base-Base interactions energy: -433.830 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.001 local terms energy: -162.642940 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -592.857081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.857081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.069274 (E_RNA) where: Base-Base interactions energy: -439.195 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.000 local terms energy: -153.873679 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -51.220 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: 325 Temperature: 1.050000 Total energy: -588.351818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.351818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.688868 (E_RNA) where: Base-Base interactions energy: -435.621 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.000 local terms energy: -153.067674 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -49.713 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: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -572.257614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.257614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.002099 (E_RNA) where: Base-Base interactions energy: -427.778 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.222 local terms energy: -145.001463 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -584.316850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.316850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.518627 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.002 local terms energy: -154.904894 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -554.364013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.364013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.885319 (E_RNA) where: Base-Base interactions energy: -410.749 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.016 local terms energy: -144.120241 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -511.217117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.217117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.828192 (E_RNA) where: Base-Base interactions energy: -380.330 where: short stacking energy: -139.981 Base-Backbone interact. energy: -0.022 local terms energy: -134.475331 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -40.065 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: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -511.014889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.014889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.073829 (E_RNA) where: Base-Base interactions energy: -379.606 where: short stacking energy: -144.493 Base-Backbone interact. energy: -0.051 local terms energy: -133.631570 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -489.406826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.406826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.452211 (E_RNA) where: Base-Base interactions energy: -376.221 where: short stacking energy: -140.127 Base-Backbone interact. energy: 0.090 local terms energy: -117.397758 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -614.403169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.403169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.748967 (E_RNA) where: Base-Base interactions energy: -446.185 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.001 local terms energy: -169.787618 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -599.098891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.098891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.476955 (E_RNA) where: Base-Base interactions energy: -431.661 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.413 local terms energy: -167.403282 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -600.957236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.957236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.201985 (E_RNA) where: Base-Base interactions energy: -440.986 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.001 local terms energy: -160.215261 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -49.689 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: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -588.177296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.177296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.407588 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.013 local terms energy: -152.625082 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.514 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: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -587.317398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.317398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.042093 (E_RNA) where: Base-Base interactions energy: -429.036 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.000 local terms energy: -159.005583 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -51.091 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: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -562.997610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.997610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.293258 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.002 local terms energy: -142.035235 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -546.840469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.840469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.213369 (E_RNA) where: Base-Base interactions energy: -411.167 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.003 local terms energy: -137.042945 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -503.008581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.008581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.080245 (E_RNA) where: Base-Base interactions energy: -377.094 where: short stacking energy: -141.100 Base-Backbone interact. energy: 5.324 local terms energy: -133.310878 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -39.018 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -503.912586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.912586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.448586 (E_RNA) where: Base-Base interactions energy: -385.072 where: short stacking energy: -144.020 Base-Backbone interact. energy: 4.982 local terms energy: -125.358348 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -485.723704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.723704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.771685 (E_RNA) where: Base-Base interactions energy: -360.129 where: short stacking energy: -122.308 Base-Backbone interact. energy: -0.138 local terms energy: -135.569490 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -607.099650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.099650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.384099 (E_RNA) where: Base-Base interactions energy: -435.359 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.014 local terms energy: -172.010956 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -50.065 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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -603.919905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.919905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.207219 (E_RNA) where: Base-Base interactions energy: -438.252 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.000 local terms energy: -165.995376 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -593.247759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.247759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.502293 (E_RNA) where: Base-Base interactions energy: -441.281 where: short stacking energy: -171.764 Base-Backbone interact. energy: -0.002 local terms energy: -152.219253 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -591.452950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.452950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.678065 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.001 local terms energy: -154.975888 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.399 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: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -591.377622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.377622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.916982 (E_RNA) where: Base-Base interactions energy: -428.930 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.002 local terms energy: -162.984731 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -564.731043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.731043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.458356 (E_RNA) where: Base-Base interactions energy: -407.234 where: short stacking energy: -150.040 Base-Backbone interact. energy: -0.005 local terms energy: -158.219899 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.382 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: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -554.006755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.006755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.976794 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.001 local terms energy: -145.645433 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -524.365029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.365029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.229731 (E_RNA) where: Base-Base interactions energy: -391.369 where: short stacking energy: -146.219 Base-Backbone interact. energy: 5.553 local terms energy: -143.414290 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 4.865 (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: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -495.355621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.355621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.614315 (E_RNA) where: Base-Base interactions energy: -376.607 where: short stacking energy: -135.497 Base-Backbone interact. energy: 2.685 local terms energy: -122.692146 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -474.823198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.823198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.716242 (E_RNA) where: Base-Base interactions energy: -365.169 where: short stacking energy: -131.199 Base-Backbone interact. energy: 0.277 local terms energy: -115.796489 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -11.925 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.971 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -607.286631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.286631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.586834 (E_RNA) where: Base-Base interactions energy: -446.011 where: short stacking energy: -171.495 Base-Backbone interact. energy: -0.000 local terms energy: -162.559397 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -607.088500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.088500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.255595 (E_RNA) where: Base-Base interactions energy: -451.091 where: short stacking energy: -170.815 Base-Backbone interact. energy: -0.002 local terms energy: -157.229472 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -594.074339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.074339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.355234 (E_RNA) where: Base-Base interactions energy: -432.431 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.006 local terms energy: -161.918027 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -50.616 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: 328 Temperature: 1.050000 Total energy: -575.966768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.966768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.255999 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.042 local terms energy: -152.123997 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -597.590644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.590644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.668488 (E_RNA) where: Base-Base interactions energy: -435.075 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.043 local terms energy: -162.550087 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -572.994809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.994809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.033574 (E_RNA) where: Base-Base interactions energy: -426.675 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.460 local terms energy: -145.899086 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -527.801241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.801241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.694437 (E_RNA) where: Base-Base interactions energy: -397.892 where: short stacking energy: -138.587 Base-Backbone interact. energy: 0.445 local terms energy: -131.532783 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -538.484144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.484144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.686900 (E_RNA) where: Base-Base interactions energy: -407.614 where: short stacking energy: -146.317 Base-Backbone interact. energy: 0.338 local terms energy: -131.410168 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -44.735 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: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -490.418339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.418339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.993686 (E_RNA) where: Base-Base interactions energy: -365.274 where: short stacking energy: -135.194 Base-Backbone interact. energy: 0.469 local terms energy: -128.645796 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -508.587850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.587850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.092692 (E_RNA) where: Base-Base interactions energy: -372.388 where: short stacking energy: -136.790 Base-Backbone interact. energy: -0.705 local terms energy: -136.999739 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -605.817085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.817085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.113795 (E_RNA) where: Base-Base interactions energy: -437.816 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.001 local terms energy: -168.296097 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -595.498591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.498591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.694059 (E_RNA) where: Base-Base interactions energy: -445.215 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.280 local terms energy: -150.198789 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -596.621783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.922820 (E_RNA) where: Base-Base interactions energy: -425.291 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.000 local terms energy: -171.631204 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -50.172 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: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -588.050442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.050442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.237275 (E_RNA) where: Base-Base interactions energy: -440.263 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.004 local terms energy: -147.970147 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -49.475 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: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -575.831905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.831905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.051121 (E_RNA) where: Base-Base interactions energy: -424.564 where: short stacking energy: -157.148 Base-Backbone interact. energy: 0.694 local terms energy: -152.181423 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -564.985094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.985094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.439518 (E_RNA) where: Base-Base interactions energy: -420.352 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.125 local terms energy: -144.962061 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -525.015123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.015123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.650649 (E_RNA) where: Base-Base interactions energy: -400.835 where: short stacking energy: -143.204 Base-Backbone interact. energy: 0.603 local terms energy: -125.417963 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -550.978331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.978331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.529047 (E_RNA) where: Base-Base interactions energy: -406.119 where: short stacking energy: -152.452 Base-Backbone interact. energy: -0.119 local terms energy: -145.291395 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -485.700359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.700359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.092350 (E_RNA) where: Base-Base interactions energy: -366.481 where: short stacking energy: -128.338 Base-Backbone interact. energy: 4.601 local terms energy: -125.212449 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -38.228 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: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -483.615347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.615347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.498149 (E_RNA) where: Base-Base interactions energy: -358.654 where: short stacking energy: -129.534 Base-Backbone interact. energy: -0.133 local terms energy: -128.710936 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -606.112782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.112782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.517641 (E_RNA) where: Base-Base interactions energy: -447.635 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.156 local terms energy: -159.284866 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -596.195520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.195520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.415211 (E_RNA) where: Base-Base interactions energy: -434.060 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.001 local terms energy: -162.354253 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -601.214906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.214906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.489504 (E_RNA) where: Base-Base interactions energy: -433.055 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.000 local terms energy: -168.434196 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -578.601692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.601692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.083620 (E_RNA) where: Base-Base interactions energy: -429.440 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.001 local terms energy: -149.642463 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -48.548 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: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -571.269666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.269666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.762045 (E_RNA) where: Base-Base interactions energy: -413.342 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.000 local terms energy: -158.419648 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -578.808864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.808864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.723386 (E_RNA) where: Base-Base interactions energy: -423.734 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.006 local terms energy: -159.387122 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -544.279264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.279264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.997838 (E_RNA) where: Base-Base interactions energy: -402.323 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.589 local terms energy: -142.085855 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -516.026501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.026501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.793425 (E_RNA) where: Base-Base interactions energy: -397.213 where: short stacking energy: -144.329 Base-Backbone interact. energy: -0.595 local terms energy: -118.985091 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -490.738615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.738615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.215910 (E_RNA) where: Base-Base interactions energy: -370.555 where: short stacking energy: -134.830 Base-Backbone interact. energy: 0.969 local terms energy: -121.629230 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -461.505471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.505471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.558334 (E_RNA) where: Base-Base interactions energy: -348.844 where: short stacking energy: -129.852 Base-Backbone interact. energy: 1.653 local terms energy: -122.547924 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -604.457405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.457405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.739537 (E_RNA) where: Base-Base interactions energy: -444.252 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.165 local terms energy: -160.322061 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -599.868856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.868856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.000971 (E_RNA) where: Base-Base interactions energy: -437.639 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.000 local terms energy: -162.362198 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -590.885789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.885789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.939139 (E_RNA) where: Base-Base interactions energy: -434.298 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.003 local terms energy: -156.638045 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -47.469 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: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -582.420004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.420004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.972152 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.079 local terms energy: -154.888948 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -47.401 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: 331 Temperature: 1.100000 Total energy: -574.772903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.772903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.071028 (E_RNA) where: Base-Base interactions energy: -425.505 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.011 local terms energy: -149.555585 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -578.786137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.786137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.536258 (E_RNA) where: Base-Base interactions energy: -418.446 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.011 local terms energy: -161.556062 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -546.322738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.322738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.983022 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.137 local terms energy: -131.915106 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -484.664369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.664369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.360680 (E_RNA) where: Base-Base interactions energy: -369.989 where: short stacking energy: -136.914 Base-Backbone interact. energy: 1.873 local terms energy: -119.245089 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -494.724533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.724533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.633006 (E_RNA) where: Base-Base interactions energy: -378.679 where: short stacking energy: -134.869 Base-Backbone interact. energy: 3.026 local terms energy: -119.979485 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -37.195 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -481.966485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.966485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.227379 (E_RNA) where: Base-Base interactions energy: -360.930 where: short stacking energy: -132.483 Base-Backbone interact. energy: -0.430 local terms energy: -126.867675 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 6.261 (S_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: 332 Temperature: 0.900000 Total energy: -603.683735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.683735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.986559 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.042 local terms energy: -164.051439 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -603.582988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.582988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.679312 (E_RNA) where: Base-Base interactions energy: -445.162 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.259 local terms energy: -158.258123 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -587.038471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.038471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.373171 (E_RNA) where: Base-Base interactions energy: -430.668 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.041 local terms energy: -156.664057 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -592.764758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.764758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879277 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.123 local terms energy: -157.659739 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -581.708974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.708974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.442711 (E_RNA) where: Base-Base interactions energy: -431.625 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.814 local terms energy: -150.261425 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -580.553703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.553703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.788776 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.002 local terms energy: -155.293526 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -52.001 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: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -554.904562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.904562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.210764 (E_RNA) where: Base-Base interactions energy: -416.388 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.002 local terms energy: -138.820478 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -47.863 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: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -498.081152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.081152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.723302 (E_RNA) where: Base-Base interactions energy: -377.700 where: short stacking energy: -139.185 Base-Backbone interact. energy: 2.294 local terms energy: -128.316919 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -500.691960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.691960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.395453 (E_RNA) where: Base-Base interactions energy: -378.026 where: short stacking energy: -139.655 Base-Backbone interact. energy: -0.963 local terms energy: -125.407072 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -471.256536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.256536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.013001 (E_RNA) where: Base-Base interactions energy: -353.724 where: short stacking energy: -131.470 Base-Backbone interact. energy: -0.559 local terms energy: -129.730223 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 12.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -612.458902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.458902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.853413 (E_RNA) where: Base-Base interactions energy: -441.887 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.043 local terms energy: -170.923332 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -50.431 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: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -591.142028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.142028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593871 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.023 local terms energy: -152.141714 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -50.687 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: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -594.602056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.602056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.848391 (E_RNA) where: Base-Base interactions energy: -426.471 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.197 local terms energy: -168.180465 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -49.141 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: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -575.840532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.840532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.165826 (E_RNA) where: Base-Base interactions energy: -423.261 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.282 local terms energy: -152.623395 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -49.965 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: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -586.483711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.483711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.618154 (E_RNA) where: Base-Base interactions energy: -432.347 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.281 local terms energy: -154.277275 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -564.500587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.500587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.991038 (E_RNA) where: Base-Base interactions energy: -412.000 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.005 local terms energy: -152.985779 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -563.961451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.961451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.577110 (E_RNA) where: Base-Base interactions energy: -413.918 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.001 local terms energy: -150.658351 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -519.969548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.969548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.527190 (E_RNA) where: Base-Base interactions energy: -387.620 where: short stacking energy: -138.787 Base-Backbone interact. energy: -1.423 local terms energy: -131.484025 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -498.833423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.833423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.637391 (E_RNA) where: Base-Base interactions energy: -376.092 where: short stacking energy: -136.493 Base-Backbone interact. energy: -0.562 local terms energy: -123.983063 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -35.782 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: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -486.439525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.439525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.891932 (E_RNA) where: Base-Base interactions energy: -372.724 where: short stacking energy: -130.693 Base-Backbone interact. energy: 2.774 local terms energy: -117.941963 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -608.994496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.994496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.186854 (E_RNA) where: Base-Base interactions energy: -436.381 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.002 local terms energy: -172.802967 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -593.471621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.471621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.737552 (E_RNA) where: Base-Base interactions energy: -435.090 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.007 local terms energy: -158.640604 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -49.889 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: 334 Temperature: 1.000000 Total energy: -588.682111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.682111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.916509 (E_RNA) where: Base-Base interactions energy: -429.209 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.000 local terms energy: -159.707144 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -48.674 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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -595.841076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.841076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.040704 (E_RNA) where: Base-Base interactions energy: -441.433 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.212 local terms energy: -154.755207 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -581.450368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.450368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.748369 (E_RNA) where: Base-Base interactions energy: -429.627 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.001 local terms energy: -152.121141 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -577.224455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.224455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.340816 (E_RNA) where: Base-Base interactions energy: -423.940 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.004 local terms energy: -153.397107 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.287 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: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -569.986301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.986301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.410444 (E_RNA) where: Base-Base interactions energy: -418.666 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.008 local terms energy: -151.735679 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -507.079396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.079396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.314825 (E_RNA) where: Base-Base interactions energy: -380.497 where: short stacking energy: -137.138 Base-Backbone interact. energy: -0.776 local terms energy: -129.186187 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -496.662944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.662944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.404833 (E_RNA) where: Base-Base interactions energy: -366.838 where: short stacking energy: -143.151 Base-Backbone interact. energy: 2.641 local terms energy: -137.207531 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -478.796328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.796328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.674432 (E_RNA) where: Base-Base interactions energy: -359.487 where: short stacking energy: -134.529 Base-Backbone interact. energy: -0.161 local terms energy: -121.025825 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 1.878 (S_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: -606.971759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.971759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.166438 (E_RNA) where: Base-Base interactions energy: -441.951 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.280 local terms energy: -164.936211 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -607.043090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.043090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.194759 (E_RNA) where: Base-Base interactions energy: -444.362 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.042 local terms energy: -162.791458 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -52.480 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: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -585.224420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.224420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.660972 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.031 local terms energy: -156.031403 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -588.680021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.680021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.186865 (E_RNA) where: Base-Base interactions energy: -429.414 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.694 local terms energy: -159.078168 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -576.017874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.017874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.428745 (E_RNA) where: Base-Base interactions energy: -427.864 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.726 local terms energy: -147.838987 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -574.373986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.373986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.982433 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.001 local terms energy: -161.150170 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -579.435213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.435213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.017786 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.043 local terms energy: -148.827992 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -48.990 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: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -509.653515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.653515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.090493 (E_RNA) where: Base-Base interactions energy: -384.894 where: short stacking energy: -144.733 Base-Backbone interact. energy: -0.601 local terms energy: -126.594811 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -496.209810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.209810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.699999 (E_RNA) where: Base-Base interactions energy: -365.837 where: short stacking energy: -137.566 Base-Backbone interact. energy: 1.243 local terms energy: -134.105771 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -497.723252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.723252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.289192 (E_RNA) where: Base-Base interactions energy: -374.935 where: short stacking energy: -145.782 Base-Backbone interact. energy: -0.150 local terms energy: -126.204100 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 3.566 (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: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -604.574693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.574693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.077145 (E_RNA) where: Base-Base interactions energy: -436.155 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.041 local terms energy: -168.881235 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.113 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: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -595.611049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.954807 (E_RNA) where: Base-Base interactions energy: -439.482 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.001 local terms energy: -156.471580 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -584.537661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.537661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.557164 (E_RNA) where: Base-Base interactions energy: -430.133 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.006 local terms energy: -154.513135 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -587.001707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.001707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.632384 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.002 local terms energy: -158.937871 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -576.661093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.661093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.869142 (E_RNA) where: Base-Base interactions energy: -427.672 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.158 local terms energy: -149.039342 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -577.428168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.428168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.464946 (E_RNA) where: Base-Base interactions energy: -422.076 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.002 local terms energy: -155.386689 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -543.471305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.471305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.069140 (E_RNA) where: Base-Base interactions energy: -409.204 where: short stacking energy: -144.461 Base-Backbone interact. energy: -0.756 local terms energy: -134.108942 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -35.929 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: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -561.014001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.014001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.637929 (E_RNA) where: Base-Base interactions energy: -411.550 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.001 local terms energy: -150.208218 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -492.512348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.512348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.725507 (E_RNA) where: Base-Base interactions energy: -383.533 where: short stacking energy: -138.565 Base-Backbone interact. energy: 0.906 local terms energy: -113.098478 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -500.795156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.795156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.697549 (E_RNA) where: Base-Base interactions energy: -367.690 where: short stacking energy: -137.659 Base-Backbone interact. energy: 1.617 local terms energy: -137.624799 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -598.775545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.775545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.397777 (E_RNA) where: Base-Base interactions energy: -437.161 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.406 local terms energy: -161.831681 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -47.095 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: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -600.714793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.714793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.819762 (E_RNA) where: Base-Base interactions energy: -439.465 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.018 local terms energy: -161.336648 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -51.667 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: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -594.915186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.915186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.213377 (E_RNA) where: Base-Base interactions energy: -432.414 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.002 local terms energy: -162.798059 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -587.599835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.599835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.152940 (E_RNA) where: Base-Base interactions energy: -430.973 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.291 local terms energy: -156.889186 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -572.652218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.652218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.897396 (E_RNA) where: Base-Base interactions energy: -412.344 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.001 local terms energy: -160.552005 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -48.600 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: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -565.308707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.308707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.715862 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -154.303 Base-Backbone interact. energy: -0.362 local terms energy: -149.115965 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -45.627 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: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -526.580681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.580681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.355225 (E_RNA) where: Base-Base interactions energy: -391.426 where: short stacking energy: -139.440 Base-Backbone interact. energy: -0.968 local terms energy: -135.600587 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -539.666007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.666007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.417544 (E_RNA) where: Base-Base interactions energy: -400.528 where: short stacking energy: -152.640 Base-Backbone interact. energy: -0.185 local terms energy: -142.038027 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -492.191578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.191578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.923114 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -140.821 Base-Backbone interact. energy: 0.187 local terms energy: -119.649217 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -471.731051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.731051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.241933 (E_RNA) where: Base-Base interactions energy: -359.150 where: short stacking energy: -125.531 Base-Backbone interact. energy: 1.156 local terms energy: -118.248301 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -32.039 Dist. restrs. and SS energy: 4.511 (S_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: 338 Temperature: 0.900000 Total energy: -611.068683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.068683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.146301 (E_RNA) where: Base-Base interactions energy: -449.626 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.469 local terms energy: -161.051261 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -594.996717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.996717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.055706 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.004 local terms energy: -164.889841 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -597.285371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.285371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.402892 (E_RNA) where: Base-Base interactions energy: -437.971 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.001 local terms energy: -161.913672 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -591.154649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.154649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.249458 (E_RNA) where: Base-Base interactions energy: -430.722 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.003 local terms energy: -161.289284 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -575.605983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.605983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.604293 (E_RNA) where: Base-Base interactions energy: -423.983 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.241 local terms energy: -152.381073 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -49.315 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: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -571.412783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.412783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.564201 (E_RNA) where: Base-Base interactions energy: -420.796 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.012 local terms energy: -150.756995 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -564.656452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.656452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.953733 (E_RNA) where: Base-Base interactions energy: -416.360 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.007 local terms energy: -149.621847 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -518.848996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.848996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.937528 (E_RNA) where: Base-Base interactions energy: -392.200 where: short stacking energy: -144.984 Base-Backbone interact. energy: 0.800 local terms energy: -129.538132 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -472.754307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.754307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.933083 (E_RNA) where: Base-Base interactions energy: -348.000 where: short stacking energy: -127.707 Base-Backbone interact. energy: -1.145 local terms energy: -126.787333 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -477.359663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.359663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.655809 (E_RNA) where: Base-Base interactions energy: -348.465 where: short stacking energy: -125.878 Base-Backbone interact. energy: -2.283 local terms energy: -129.052596 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -607.566357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.566357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.713419 (E_RNA) where: Base-Base interactions energy: -437.767 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.001 local terms energy: -170.444817 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -601.405909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.405909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.408236 (E_RNA) where: Base-Base interactions energy: -444.228 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.000 local terms energy: -157.271740 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -594.219589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.219589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.474104 (E_RNA) where: Base-Base interactions energy: -431.089 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.158 local terms energy: -163.227101 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -586.461464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.461464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.653614 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.009 local terms energy: -156.894103 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -570.456822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.456822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.708532 (E_RNA) where: Base-Base interactions energy: -422.025 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.064 local terms energy: -148.619541 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -571.251672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.251672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.543744 (E_RNA) where: Base-Base interactions energy: -417.610 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.002 local terms energy: -154.090210 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -48.872 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: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -562.734883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.734883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.350490 (E_RNA) where: Base-Base interactions energy: -424.327 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.003 local terms energy: -139.020817 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -500.352355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.352355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.461201 (E_RNA) where: Base-Base interactions energy: -361.390 where: short stacking energy: -137.356 Base-Backbone interact. energy: -1.490 local terms energy: -140.580933 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -518.081480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.081480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.572101 (E_RNA) where: Base-Base interactions energy: -378.244 where: short stacking energy: -134.344 Base-Backbone interact. energy: -0.847 local terms energy: -141.480441 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 2.491 (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: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -470.105633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.105633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.215362 (E_RNA) where: Base-Base interactions energy: -346.396 where: short stacking energy: -128.017 Base-Backbone interact. energy: -0.628 local terms energy: -128.205958 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -606.074445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.074445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.223563 (E_RNA) where: Base-Base interactions energy: -445.126 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.003 local terms energy: -162.235406 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -595.811398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.811398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.168921 (E_RNA) where: Base-Base interactions energy: -436.100 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.002 local terms energy: -160.134008 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -600.560611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.560611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.811277 (E_RNA) where: Base-Base interactions energy: -439.377 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.001 local terms energy: -161.683338 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -584.830442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.830442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.293215 (E_RNA) where: Base-Base interactions energy: -422.957 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.000 local terms energy: -162.336382 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -48.047 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: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -581.103092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.103092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.552642 (E_RNA) where: Base-Base interactions energy: -429.322 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.001 local terms energy: -154.183418 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -562.254208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.254208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.589759 (E_RNA) where: Base-Base interactions energy: -420.282 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.003 local terms energy: -142.304253 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -563.111442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.111442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.343951 (E_RNA) where: Base-Base interactions energy: -410.451 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.001 local terms energy: -152.892040 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -496.867986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.867986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.673414 (E_RNA) where: Base-Base interactions energy: -371.341 where: short stacking energy: -135.267 Base-Backbone interact. energy: 0.976 local terms energy: -130.308135 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -493.444186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.444186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.030448 (E_RNA) where: Base-Base interactions energy: -380.965 where: short stacking energy: -145.507 Base-Backbone interact. energy: -1.230 local terms energy: -113.835095 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -503.715465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.715465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.586456 (E_RNA) where: Base-Base interactions energy: -381.966 where: short stacking energy: -138.542 Base-Backbone interact. energy: -0.130 local terms energy: -123.491082 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -603.413450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.413450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.717928 (E_RNA) where: Base-Base interactions energy: -440.318 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.290 local terms energy: -164.099086 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -589.502349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.502349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779793 (E_RNA) where: Base-Base interactions energy: -428.961 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.002 local terms energy: -160.816712 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -48.322 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: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -595.539639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.539639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.929858 (E_RNA) where: Base-Base interactions energy: -432.204 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.000 local terms energy: -163.785853 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -590.745908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.745908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.193512 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.002 local terms energy: -153.589763 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -564.635798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.635798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.422462 (E_RNA) where: Base-Base interactions energy: -410.475 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.082 local terms energy: -155.111614 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -571.297662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.297662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.064732 (E_RNA) where: Base-Base interactions energy: -412.494 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.008 local terms energy: -159.562023 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -560.970406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.970406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.048019 (E_RNA) where: Base-Base interactions energy: -420.112 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.001 local terms energy: -140.934179 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -490.113760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.113760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.059064 (E_RNA) where: Base-Base interactions energy: -369.831 where: short stacking energy: -135.394 Base-Backbone interact. energy: 0.453 local terms energy: -122.681568 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -507.921489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.921489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.295966 (E_RNA) where: Base-Base interactions energy: -382.425 where: short stacking energy: -135.462 Base-Backbone interact. energy: 1.583 local terms energy: -129.453461 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -500.167545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.167545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.602529 (E_RNA) where: Base-Base interactions energy: -381.615 where: short stacking energy: -141.973 Base-Backbone interact. energy: -0.262 local terms energy: -122.726338 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -598.608329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.608329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.812217 (E_RNA) where: Base-Base interactions energy: -437.111 where: short stacking energy: -164.647 Base-Backbone interact. energy: 2.385 local terms energy: -165.239725 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -605.686486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.686486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.104285 (E_RNA) where: Base-Base interactions energy: -441.492 where: short stacking energy: -171.220 Base-Backbone interact. energy: -0.000 local terms energy: -164.611776 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -595.691128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.691128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.039958 (E_RNA) where: Base-Base interactions energy: -437.852 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.008 local terms energy: -158.179817 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -51.241 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -592.674346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.674346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.888850 (E_RNA) where: Base-Base interactions energy: -439.520 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.166 local terms energy: -153.424713 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -586.136278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.136278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.430402 (E_RNA) where: Base-Base interactions energy: -430.658 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.001 local terms energy: -156.166761 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -563.990930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.990930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.671620 (E_RNA) where: Base-Base interactions energy: -419.312 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.266 local terms energy: -145.111700 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -561.847142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.847142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.459644 (E_RNA) where: Base-Base interactions energy: -410.960 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.000 local terms energy: -152.499497 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -485.806860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.806860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.070612 (E_RNA) where: Base-Base interactions energy: -373.728 where: short stacking energy: -143.147 Base-Backbone interact. energy: -0.256 local terms energy: -115.086291 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -496.659252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.659252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.667627 (E_RNA) where: Base-Base interactions energy: -377.644 where: short stacking energy: -140.244 Base-Backbone interact. energy: -0.704 local terms energy: -122.236898 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -478.553099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.553099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.898827 (E_RNA) where: Base-Base interactions energy: -364.455 where: short stacking energy: -126.953 Base-Backbone interact. energy: 1.372 local terms energy: -124.261429 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.446 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -605.180547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.180547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.331183 (E_RNA) where: Base-Base interactions energy: -437.655 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.281 local terms energy: -167.394972 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -599.946700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.946700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.117912 (E_RNA) where: Base-Base interactions energy: -433.680 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.001 local terms energy: -166.437443 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.676 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: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -604.114271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.114271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.407508 (E_RNA) where: Base-Base interactions energy: -449.373 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.043 local terms energy: -154.991456 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -50.030 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: 343 Temperature: 1.050000 Total energy: -581.276045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.276045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.771426 (E_RNA) where: Base-Base interactions energy: -427.074 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.003 local terms energy: -158.859055 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -580.633065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.633065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.780169 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.005 local terms energy: -149.935655 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -48.629 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: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -573.247040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.247040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.590777 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.009 local terms energy: -155.957146 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -46.263 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: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -566.785562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.785562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.621418 (E_RNA) where: Base-Base interactions energy: -422.999 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.241 local terms energy: -145.793686 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -498.054128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.054128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.379556 (E_RNA) where: Base-Base interactions energy: -379.631 where: short stacking energy: -143.006 Base-Backbone interact. energy: -0.130 local terms energy: -121.618416 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -472.597156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.597156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.661528 (E_RNA) where: Base-Base interactions energy: -351.326 where: short stacking energy: -130.298 Base-Backbone interact. energy: 4.223 local terms energy: -130.558854 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -483.015574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.015574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.281253 (E_RNA) where: Base-Base interactions energy: -358.934 where: short stacking energy: -132.162 Base-Backbone interact. energy: -0.451 local terms energy: -126.895812 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -606.714902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.714902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.797099 (E_RNA) where: Base-Base interactions energy: -441.146 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.495 local terms energy: -165.156435 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -586.854685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.854685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.072249 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.006 local terms energy: -153.129348 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -585.625777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.625777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.809086 (E_RNA) where: Base-Base interactions energy: -427.572 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.000 local terms energy: -158.442060 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -581.483948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.483948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.745764 (E_RNA) where: Base-Base interactions energy: -430.298 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.131 local terms energy: -151.316874 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -48.472 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: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -578.231061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.231061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.487602 (E_RNA) where: Base-Base interactions energy: -428.314 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.001 local terms energy: -150.171927 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -568.871107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.871107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272444 (E_RNA) where: Base-Base interactions energy: -431.300 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.217 local terms energy: -137.755371 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -567.005706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.005706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.631118 (E_RNA) where: Base-Base interactions energy: -420.549 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.289 local terms energy: -148.083953 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -508.558955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.558955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.656645 (E_RNA) where: Base-Base interactions energy: -382.437 where: short stacking energy: -137.794 Base-Backbone interact. energy: 1.628 local terms energy: -128.848073 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -484.634808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.634808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.259143 (E_RNA) where: Base-Base interactions energy: -370.397 where: short stacking energy: -135.236 Base-Backbone interact. energy: -0.102 local terms energy: -118.760269 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -488.325793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.325793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.186051 (E_RNA) where: Base-Base interactions energy: -376.445 where: short stacking energy: -133.570 Base-Backbone interact. energy: 3.577 local terms energy: -116.317716 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -36.047 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: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -601.302417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.302417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.441013 (E_RNA) where: Base-Base interactions energy: -437.224 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.333 local terms energy: -163.884155 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.646 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: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -591.339997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.339997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.541482 (E_RNA) where: Base-Base interactions energy: -431.333 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.001 local terms energy: -160.207864 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -47.529 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: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -587.968374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.968374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.283662 (E_RNA) where: Base-Base interactions energy: -435.699 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.009 local terms energy: -152.575714 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -573.961253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.961253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.528584 (E_RNA) where: Base-Base interactions energy: -429.377 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.001 local terms energy: -145.150868 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -48.828 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: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -574.266725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.266725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.837284 (E_RNA) where: Base-Base interactions energy: -428.135 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.001 local terms energy: -146.705928 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -563.224832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.224832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.863018 (E_RNA) where: Base-Base interactions energy: -414.535 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.001 local terms energy: -149.495662 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -559.223423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.223423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.691775 (E_RNA) where: Base-Base interactions energy: -414.423 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.002 local terms energy: -147.295895 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -501.622336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.622336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.046658 (E_RNA) where: Base-Base interactions energy: -369.340 where: short stacking energy: -134.256 Base-Backbone interact. energy: -0.141 local terms energy: -134.565543 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 2.424 (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: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -497.735784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.735784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.838560 (E_RNA) where: Base-Base interactions energy: -375.362 where: short stacking energy: -139.189 Base-Backbone interact. energy: 0.970 local terms energy: -127.446514 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 4.103 (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: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -477.632807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.632807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.235463 (E_RNA) where: Base-Base interactions energy: -363.511 where: short stacking energy: -130.547 Base-Backbone interact. energy: 4.664 local terms energy: -119.388888 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -38.178 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: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -601.184697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.184697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.291915 (E_RNA) where: Base-Base interactions energy: -440.953 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.001 local terms energy: -160.337918 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.198 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: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -595.968872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.968872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.129869 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.007 local terms energy: -160.957798 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -590.790355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.790355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.996595 (E_RNA) where: Base-Base interactions energy: -441.391 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.006 local terms energy: -151.113062 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -580.181147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.181147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.386654 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -160.803 Base-Backbone interact. energy: 1.826 local terms energy: -163.150482 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -574.632056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.632056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.024959 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.289 local terms energy: -147.438272 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -582.347466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.347466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.778572 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.001 local terms energy: -159.849599 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -570.921527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.921527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.231422 (E_RNA) where: Base-Base interactions energy: -419.895 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.002 local terms energy: -151.915651 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -501.429373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.429373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.852229 (E_RNA) where: Base-Base interactions energy: -379.063 where: short stacking energy: -137.654 Base-Backbone interact. energy: -0.665 local terms energy: -124.124108 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 2.423 (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: 346 Temperature: 1.300000 Total energy: -507.990980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.990980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.871505 (E_RNA) where: Base-Base interactions energy: -373.986 where: short stacking energy: -134.871 Base-Backbone interact. energy: -0.305 local terms energy: -137.580918 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -501.797110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.797110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.837338 (E_RNA) where: Base-Base interactions energy: -381.000 where: short stacking energy: -135.127 Base-Backbone interact. energy: 0.498 local terms energy: -123.335610 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -601.571239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.571239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.670875 (E_RNA) where: Base-Base interactions energy: -442.232 where: short stacking energy: -173.429 Base-Backbone interact. energy: -0.001 local terms energy: -159.821672 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -589.201036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.201036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.536223 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.001 local terms energy: -154.686972 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -585.870121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.870121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.517845 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.038 local terms energy: -161.215113 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.956 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: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -587.626808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.626808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.768650 (E_RNA) where: Base-Base interactions energy: -429.640 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.003 local terms energy: -158.125796 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -582.107493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.107493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.203365 (E_RNA) where: Base-Base interactions energy: -426.085 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.007 local terms energy: -156.111540 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -49.499 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: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -564.622166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.622166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.901888 (E_RNA) where: Base-Base interactions energy: -416.988 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.239 local terms energy: -147.674024 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -564.873220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.873220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.289973 (E_RNA) where: Base-Base interactions energy: -415.392 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.172 local terms energy: -149.725761 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -48.069 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: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -510.556904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.556904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.506771 (E_RNA) where: Base-Base interactions energy: -380.597 where: short stacking energy: -140.097 Base-Backbone interact. energy: 0.370 local terms energy: -131.361282 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -512.868666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.868666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.386336 (E_RNA) where: Base-Base interactions energy: -387.903 where: short stacking energy: -138.988 Base-Backbone interact. energy: 1.681 local terms energy: -129.164268 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -481.023529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.023529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.767528 (E_RNA) where: Base-Base interactions energy: -374.730 where: short stacking energy: -137.101 Base-Backbone interact. energy: -0.542 local terms energy: -109.495996 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 3.744 (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: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -599.080715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.080715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.132531 (E_RNA) where: Base-Base interactions energy: -436.577 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.000 local terms energy: -162.555518 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -599.584279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.584279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.683559 (E_RNA) where: Base-Base interactions energy: -442.882 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.284 local terms energy: -156.528542 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -592.866246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.866246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.178994 (E_RNA) where: Base-Base interactions energy: -429.929 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.493 local terms energy: -163.205778 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -591.909730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.909730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.245661 (E_RNA) where: Base-Base interactions energy: -429.972 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.000 local terms energy: -162.273145 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -578.922784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.922784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.185162 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.002 local terms energy: -150.365988 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -47.150 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: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -577.345385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.345385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.627875 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.001 local terms energy: -156.545475 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -570.381571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.381571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.593337 (E_RNA) where: Base-Base interactions energy: -417.371 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.575 local terms energy: -152.749530 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.212 (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: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -504.295608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.295608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.608292 (E_RNA) where: Base-Base interactions energy: -380.215 where: short stacking energy: -134.102 Base-Backbone interact. energy: -0.554 local terms energy: -127.447980 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -488.148730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.148730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.801269 (E_RNA) where: Base-Base interactions energy: -370.741 where: short stacking energy: -138.436 Base-Backbone interact. energy: -1.325 local terms energy: -120.735178 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -37.738 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: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -479.696375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.696375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.310370 (E_RNA) where: Base-Base interactions energy: -362.918 where: short stacking energy: -129.148 Base-Backbone interact. energy: 0.404 local terms energy: -118.796574 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -600.086220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.086220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.208668 (E_RNA) where: Base-Base interactions energy: -437.386 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.000 local terms energy: -163.320183 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -592.602001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.602001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.977526 (E_RNA) where: Base-Base interactions energy: -430.403 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.000 local terms energy: -162.877579 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -592.328011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.328011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.850824 (E_RNA) where: Base-Base interactions energy: -436.078 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.003 local terms energy: -158.948796 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -581.151150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.151150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.454311 (E_RNA) where: Base-Base interactions energy: -428.304 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.041 local terms energy: -153.700898 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -589.473186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.473186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.664723 (E_RNA) where: Base-Base interactions energy: -429.798 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.001 local terms energy: -159.866363 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -568.530664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.530664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.963666 (E_RNA) where: Base-Base interactions energy: -413.183 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.173 local terms energy: -156.043418 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -557.670021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.670021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.321426 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.159 local terms energy: -142.937931 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -490.677867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.677867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.961365 (E_RNA) where: Base-Base interactions energy: -374.792 where: short stacking energy: -140.818 Base-Backbone interact. energy: -0.012 local terms energy: -123.415753 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -500.221723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.221723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.407915 (E_RNA) where: Base-Base interactions energy: -374.247 where: short stacking energy: -137.837 Base-Backbone interact. energy: 2.845 local terms energy: -130.112598 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -489.733467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.733467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.902483 (E_RNA) where: Base-Base interactions energy: -365.412 where: short stacking energy: -136.065 Base-Backbone interact. energy: 0.369 local terms energy: -125.859448 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -32.693 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: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -602.989360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.989360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.023190 (E_RNA) where: Base-Base interactions energy: -434.763 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.579 local terms energy: -169.487254 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -597.502638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.502638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.747079 (E_RNA) where: Base-Base interactions energy: -440.506 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.043 local terms energy: -157.198292 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -591.411894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.411894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.490607 (E_RNA) where: Base-Base interactions energy: -432.147 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.002 local terms energy: -159.341536 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -48.305 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: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -580.738787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.738787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.212001 (E_RNA) where: Base-Base interactions energy: -434.831 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.001 local terms energy: -147.570422 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -592.832098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.832098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.340153 (E_RNA) where: Base-Base interactions energy: -440.329 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.000 local terms energy: -153.011119 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -576.631799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.631799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.002926 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.024 local terms energy: -158.528752 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -46.170 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: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -558.850128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.850128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.204294 (E_RNA) where: Base-Base interactions energy: -417.942 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.124 local terms energy: -141.205192 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -15.056 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: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -498.866896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.866896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.772686 (E_RNA) where: Base-Base interactions energy: -366.060 where: short stacking energy: -128.045 Base-Backbone interact. energy: -1.532 local terms energy: -133.179780 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -501.537275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.537275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.913510 (E_RNA) where: Base-Base interactions energy: -366.403 where: short stacking energy: -128.630 Base-Backbone interact. energy: -1.043 local terms energy: -135.467035 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -520.201280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.201280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.783672 (E_RNA) where: Base-Base interactions energy: -388.967 where: short stacking energy: -138.899 Base-Backbone interact. energy: 1.044 local terms energy: -135.860857 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -614.056071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.056071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.224946 (E_RNA) where: Base-Base interactions energy: -439.908 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.001 local terms energy: -174.315853 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -52.144 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -598.697442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.697442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.914250 (E_RNA) where: Base-Base interactions energy: -439.209 where: short stacking energy: -166.893 Base-Backbone interact. energy: 0.327 local terms energy: -160.032180 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -588.207862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.207862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.654859 (E_RNA) where: Base-Base interactions energy: -433.839 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.001 local terms energy: -154.814584 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -589.947106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.947106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.028177 (E_RNA) where: Base-Base interactions energy: -438.379 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.002 local terms energy: -154.217520 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -578.017506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.017506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.086363 (E_RNA) where: Base-Base interactions energy: -429.908 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.239 local terms energy: -150.186479 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -554.953184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.953184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.354729 (E_RNA) where: Base-Base interactions energy: -407.604 where: short stacking energy: -150.790 Base-Backbone interact. energy: 1.488 local terms energy: -149.239044 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -555.602582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.602582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.986660 (E_RNA) where: Base-Base interactions energy: -415.115 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.402 local terms energy: -144.471301 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -509.936834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.936834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.074084 (E_RNA) where: Base-Base interactions energy: -380.233 where: short stacking energy: -139.795 Base-Backbone interact. energy: 0.031 local terms energy: -130.872189 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -36.939 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: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -507.894796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.894796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.476455 (E_RNA) where: Base-Base interactions energy: -374.957 where: short stacking energy: -141.635 Base-Backbone interact. energy: -0.049 local terms energy: -134.470554 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -505.223842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.223842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.460555 (E_RNA) where: Base-Base interactions energy: -377.107 where: short stacking energy: -135.244 Base-Backbone interact. energy: -1.066 local terms energy: -131.287620 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 4.237 (S_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: 352 Temperature: 0.900000 Total energy: -614.021328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.021328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.221065 (E_RNA) where: Base-Base interactions energy: -439.560 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.011 local terms energy: -174.649966 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -52.126 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: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -593.267762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.267762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.504663 (E_RNA) where: Base-Base interactions energy: -433.529 where: short stacking energy: -168.197 Base-Backbone interact. energy: 1.228 local terms energy: -161.203539 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -596.685923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.685923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.269825 (E_RNA) where: Base-Base interactions energy: -430.255 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.000 local terms energy: -167.014643 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -50.714 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: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -574.389078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.389078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.495723 (E_RNA) where: Base-Base interactions energy: -424.920 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.601 local terms energy: -149.974819 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -50.060 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: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -561.572377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.572377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.534065 (E_RNA) where: Base-Base interactions energy: -414.691 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.317 local terms energy: -147.526504 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -570.683751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.683751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.357916 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.084 local terms energy: -149.499061 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -559.272612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.272612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.550318 (E_RNA) where: Base-Base interactions energy: -404.818 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.044 local terms energy: -155.189973 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -513.349090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.349090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.248966 (E_RNA) where: Base-Base interactions energy: -388.109 where: short stacking energy: -152.877 Base-Backbone interact. energy: -1.784 local terms energy: -125.355189 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -512.196922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.196922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.482150 (E_RNA) where: Base-Base interactions energy: -391.345 where: short stacking energy: -147.891 Base-Backbone interact. energy: -0.265 local terms energy: -121.871890 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -485.453816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.453816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.615222 (E_RNA) where: Base-Base interactions energy: -366.583 where: short stacking energy: -134.877 Base-Backbone interact. energy: 2.182 local terms energy: -123.214272 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -610.016473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.016473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.265931 (E_RNA) where: Base-Base interactions energy: -450.512 where: short stacking energy: -170.598 Base-Backbone interact. energy: -0.004 local terms energy: -159.750157 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -599.222798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.222798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.948538 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.001 local terms energy: -168.270744 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -49.270 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: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -591.926309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.926309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.056355 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.040 local terms energy: -164.195653 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -586.024863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.024863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.238384 (E_RNA) where: Base-Base interactions energy: -432.148 where: short stacking energy: -164.644 Base-Backbone interact. energy: 0.671 local terms energy: -154.761286 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -564.789516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.789516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.059544 (E_RNA) where: Base-Base interactions energy: -416.564 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.414 local terms energy: -148.081741 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -561.283359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.283359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.505777 (E_RNA) where: Base-Base interactions energy: -422.320 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.767 local terms energy: -138.594819 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -567.413347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.413347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.058446 (E_RNA) where: Base-Base interactions energy: -417.766 where: short stacking energy: -156.787 Base-Backbone interact. energy: -0.013 local terms energy: -150.280135 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -522.836058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.836058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.726996 (E_RNA) where: Base-Base interactions energy: -388.427 where: short stacking energy: -144.451 Base-Backbone interact. energy: -1.390 local terms energy: -135.909529 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -500.298054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.298054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.764854 (E_RNA) where: Base-Base interactions energy: -397.104 where: short stacking energy: -143.135 Base-Backbone interact. energy: 1.842 local terms energy: -108.503354 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -3.282 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -501.800777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.800777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.769896 (E_RNA) where: Base-Base interactions energy: -389.840 where: short stacking energy: -144.287 Base-Backbone interact. energy: 1.527 local terms energy: -114.608093 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -601.950742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.950742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.148146 (E_RNA) where: Base-Base interactions energy: -438.679 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.239 local terms energy: -165.581180 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: 0.197 (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: 354 Temperature: 0.950000 Total energy: -605.143168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.143168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.301569 (E_RNA) where: Base-Base interactions energy: -437.268 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.002 local terms energy: -168.031099 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -49.638 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: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -581.019116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.019116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.451990 (E_RNA) where: Base-Base interactions energy: -427.475 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.253 local terms energy: -153.724035 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -581.687375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.687375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.008449 (E_RNA) where: Base-Base interactions energy: -431.542 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.012 local terms energy: -152.532899 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -564.286296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.286296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.899939 (E_RNA) where: Base-Base interactions energy: -408.579 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.013 local terms energy: -156.308253 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -566.808155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.808155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.025113 (E_RNA) where: Base-Base interactions energy: -423.772 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.003 local terms energy: -143.250564 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -567.243657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.243657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.401376 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -158.248 Base-Backbone interact. energy: -0.006 local terms energy: -144.625328 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -48.186 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: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -518.002636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.002636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.982199 (E_RNA) where: Base-Base interactions energy: -386.716 where: short stacking energy: -135.390 Base-Backbone interact. energy: 0.158 local terms energy: -133.424908 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 1.980 (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: 354 Temperature: 1.300000 Total energy: -504.757759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.757759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.457443 (E_RNA) where: Base-Base interactions energy: -385.372 where: short stacking energy: -145.611 Base-Backbone interact. energy: 0.147 local terms energy: -123.342914 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -478.426294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.426294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.000397 (E_RNA) where: Base-Base interactions energy: -350.170 where: short stacking energy: -127.113 Base-Backbone interact. energy: 0.557 local terms energy: -134.386846 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 5.574 (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: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -607.385440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.385440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.976437 (E_RNA) where: Base-Base interactions energy: -439.592 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.001 local terms energy: -168.383682 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -50.132 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: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -601.172398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.172398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.396362 (E_RNA) where: Base-Base interactions energy: -433.332 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.013 local terms energy: -168.051566 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -50.084 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: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -582.009628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.009628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.277059 (E_RNA) where: Base-Base interactions energy: -418.374 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.002 local terms energy: -163.900955 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -591.825758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.993853 (E_RNA) where: Base-Base interactions energy: -436.815 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.044 local terms energy: -155.134811 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -567.407205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.407205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.620078 (E_RNA) where: Base-Base interactions energy: -416.777 where: short stacking energy: -154.379 Base-Backbone interact. energy: -0.004 local terms energy: -151.559268 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -571.295356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.295356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.756165 (E_RNA) where: Base-Base interactions energy: -425.603 where: short stacking energy: -159.008 Base-Backbone interact. energy: 1.646 local terms energy: -148.700815 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -557.487317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.487317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.127667 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.264 local terms energy: -143.787922 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -526.902258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.902258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.375167 (E_RNA) where: Base-Base interactions energy: -405.594 where: short stacking energy: -147.410 Base-Backbone interact. energy: 0.984 local terms energy: -122.884620 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -497.060737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.060737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.859797 (E_RNA) where: Base-Base interactions energy: -379.739 where: short stacking energy: -147.504 Base-Backbone interact. energy: 4.363 local terms energy: -126.483440 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -475.761479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.761479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.941883 (E_RNA) where: Base-Base interactions energy: -359.250 where: short stacking energy: -125.337 Base-Backbone interact. energy: -0.187 local terms energy: -118.504889 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -603.652036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.652036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.743118 (E_RNA) where: Base-Base interactions energy: -454.059 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.001 local terms energy: -149.683423 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -49.604 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: 356 Temperature: 0.950000 Total energy: -609.917606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.917606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.032752 (E_RNA) where: Base-Base interactions energy: -447.261 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.001 local terms energy: -162.771294 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -596.155475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.155475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.550469 (E_RNA) where: Base-Base interactions energy: -429.676 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.001 local terms energy: -166.873460 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -579.008999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.008999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.549086 (E_RNA) where: Base-Base interactions energy: -429.803 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.239 local terms energy: -149.507527 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -49.358 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: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -578.314306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.314306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.657382 (E_RNA) where: Base-Base interactions energy: -431.313 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.002 local terms energy: -147.342319 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -47.840 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: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -571.936329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.936329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.600756 (E_RNA) where: Base-Base interactions energy: -421.560 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.041 local terms energy: -151.110862 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -557.802067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.802067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.060334 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -155.974 Base-Backbone interact. energy: -0.005 local terms energy: -144.852731 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -523.457762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.457762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.498203 (E_RNA) where: Base-Base interactions energy: -397.768 where: short stacking energy: -144.135 Base-Backbone interact. energy: 6.681 local terms energy: -135.411627 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -479.738578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.738578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.501361 (E_RNA) where: Base-Base interactions energy: -362.299 where: short stacking energy: -124.584 Base-Backbone interact. energy: -0.298 local terms energy: -118.028046 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -480.692385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.692385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.786099 (E_RNA) where: Base-Base interactions energy: -354.825 where: short stacking energy: -126.424 Base-Backbone interact. energy: -0.567 local terms energy: -130.290490 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -601.712102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.712102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.849603 (E_RNA) where: Base-Base interactions energy: -444.878 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.007 local terms energy: -156.965170 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -601.222697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.222697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.770886 (E_RNA) where: Base-Base interactions energy: -432.446 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.126 local terms energy: -169.198462 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -49.553 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: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -589.571998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.571998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.065452 (E_RNA) where: Base-Base interactions energy: -437.025 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.021 local terms energy: -153.019567 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -587.337304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.337304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.686990 (E_RNA) where: Base-Base interactions energy: -425.778 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.004 local terms energy: -161.904814 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -575.367642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.367642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.534969 (E_RNA) where: Base-Base interactions energy: -430.006 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.001 local terms energy: -145.528209 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -570.170787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.170787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.424830 (E_RNA) where: Base-Base interactions energy: -421.488 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.589 local terms energy: -148.348179 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -49.964 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: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -546.534718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.534718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.023066 (E_RNA) where: Base-Base interactions energy: -404.133 where: short stacking energy: -145.014 Base-Backbone interact. energy: -0.001 local terms energy: -144.562555 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -506.096808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.096808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.024487 (E_RNA) where: Base-Base interactions energy: -386.017 where: short stacking energy: -135.567 Base-Backbone interact. energy: 1.055 local terms energy: -123.062828 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -487.959093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.959093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.847601 (E_RNA) where: Base-Base interactions energy: -365.754 where: short stacking energy: -128.837 Base-Backbone interact. energy: -0.470 local terms energy: -123.437273 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -466.588891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.588891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.758735 (E_RNA) where: Base-Base interactions energy: -353.428 where: short stacking energy: -123.057 Base-Backbone interact. energy: -0.815 local terms energy: -114.718749 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -609.617632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.617632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.760679 (E_RNA) where: Base-Base interactions energy: -439.595 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.003 local terms energy: -170.360791 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -600.531215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.531215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.743397 (E_RNA) where: Base-Base interactions energy: -441.551 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.001 local terms energy: -159.191405 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.005 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: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -599.274987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.274987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.763477 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.001 local terms energy: -166.938697 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -587.617926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.617926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.738840 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.007 local terms energy: -149.730081 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -575.480799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.480799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.760757 (E_RNA) where: Base-Base interactions energy: -429.730 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.001 local terms energy: -146.029222 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -48.793 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: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -563.348353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.348353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.016681 (E_RNA) where: Base-Base interactions energy: -407.022 where: short stacking energy: -152.663 Base-Backbone interact. energy: -0.219 local terms energy: -156.775252 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -554.555224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.555224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.375577 (E_RNA) where: Base-Base interactions energy: -410.792 where: short stacking energy: -151.533 Base-Backbone interact. energy: -0.370 local terms energy: -144.213492 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -48.396 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -515.071202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.071202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.512254 (E_RNA) where: Base-Base interactions energy: -375.449 where: short stacking energy: -137.920 Base-Backbone interact. energy: 0.169 local terms energy: -141.231888 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -469.051396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.051396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.310651 (E_RNA) where: Base-Base interactions energy: -351.030 where: short stacking energy: -131.639 Base-Backbone interact. energy: 0.859 local terms energy: -120.139755 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -498.722612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.722612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.422651 (E_RNA) where: Base-Base interactions energy: -385.393 where: short stacking energy: -141.762 Base-Backbone interact. energy: 0.007 local terms energy: -117.036731 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -606.772483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.772483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.085288 (E_RNA) where: Base-Base interactions energy: -437.351 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.287 local terms energy: -169.591464 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -610.925990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.925990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.931438 (E_RNA) where: Base-Base interactions energy: -447.338 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.001 local terms energy: -163.592763 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.005 (S_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: 359 Temperature: 1.000000 Total energy: -593.258996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.258996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.755862 (E_RNA) where: Base-Base interactions energy: -427.408 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.047 local terms energy: -166.301311 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -588.846779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.846779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.088970 (E_RNA) where: Base-Base interactions energy: -429.507 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.291 local terms energy: -159.290325 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -582.149491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.149491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.104762 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.282 local terms energy: -155.779053 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -52.510 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: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -560.830835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.830835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.366286 (E_RNA) where: Base-Base interactions energy: -414.236 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.031 local terms energy: -147.231175 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -554.931702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.931702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.484465 (E_RNA) where: Base-Base interactions energy: -412.308 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.006 local terms energy: -143.169540 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -494.777576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.777576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.369609 (E_RNA) where: Base-Base interactions energy: -369.130 where: short stacking energy: -130.374 Base-Backbone interact. energy: 0.733 local terms energy: -127.973018 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -503.393989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.393989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.893102 (E_RNA) where: Base-Base interactions energy: -375.527 where: short stacking energy: -133.069 Base-Backbone interact. energy: -0.347 local terms energy: -129.118655 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -479.483036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.483036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.867266 (E_RNA) where: Base-Base interactions energy: -360.897 where: short stacking energy: -130.131 Base-Backbone interact. energy: 2.179 local terms energy: -126.149437 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -602.689638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.689638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.812375 (E_RNA) where: Base-Base interactions energy: -441.072 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.001 local terms energy: -161.739531 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -51.287 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: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -603.493487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.493487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.658421 (E_RNA) where: Base-Base interactions energy: -436.372 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.043 local terms energy: -167.243893 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -594.193273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.193273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.262173 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.001 local terms energy: -157.484601 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -584.168188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.168188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.399354 (E_RNA) where: Base-Base interactions energy: -428.727 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.238 local terms energy: -155.433889 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -577.877100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.877100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.187524 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -160.878 Base-Backbone interact. energy: -0.002 local terms energy: -154.434533 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -578.705868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.705868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.993236 (E_RNA) where: Base-Base interactions energy: -426.759 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.001 local terms energy: -152.232827 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -46.365 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: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -511.864553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.864553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.950968 (E_RNA) where: Base-Base interactions energy: -376.041 where: short stacking energy: -132.089 Base-Backbone interact. energy: -0.093 local terms energy: -138.816918 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 3.086 (S_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: 360 Temperature: 1.250000 Total energy: -539.168518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.168518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.652390 (E_RNA) where: Base-Base interactions energy: -399.096 where: short stacking energy: -148.133 Base-Backbone interact. energy: -0.002 local terms energy: -140.554529 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -516.966989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.966989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.075744 (E_RNA) where: Base-Base interactions energy: -380.343 where: short stacking energy: -134.541 Base-Backbone interact. energy: 0.762 local terms energy: -138.494556 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -492.371822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.371822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.042611 (E_RNA) where: Base-Base interactions energy: -358.657 where: short stacking energy: -137.071 Base-Backbone interact. energy: 0.299 local terms energy: -140.684992 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -613.662547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.662547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.795323 (E_RNA) where: Base-Base interactions energy: -442.521 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.002 local terms energy: -171.272204 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -602.649732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.649732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.069418 (E_RNA) where: Base-Base interactions energy: -438.898 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.129 local terms energy: -164.042842 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -595.606251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.056005 (E_RNA) where: Base-Base interactions energy: -433.155 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.123 local terms energy: -162.778437 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -586.249161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.249161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.667629 (E_RNA) where: Base-Base interactions energy: -423.393 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.001 local terms energy: -163.273419 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -587.376230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.376230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.309823 (E_RNA) where: Base-Base interactions energy: -433.034 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.000 local terms energy: -155.622230 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -570.252462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.252462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.580644 (E_RNA) where: Base-Base interactions energy: -419.728 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.616 local terms energy: -150.236419 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -510.831206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.831206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.633105 (E_RNA) where: Base-Base interactions energy: -373.469 where: short stacking energy: -138.497 Base-Backbone interact. energy: -0.582 local terms energy: -140.581831 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 3.802 (S_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: 361 Temperature: 1.250000 Total energy: -552.930742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.930742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.078919 (E_RNA) where: Base-Base interactions energy: -406.087 where: short stacking energy: -138.729 Base-Backbone interact. energy: -0.044 local terms energy: -146.948030 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -46.764 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: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -527.526896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.526896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.905161 (E_RNA) where: Base-Base interactions energy: -397.520 where: short stacking energy: -136.566 Base-Backbone interact. energy: -1.015 local terms energy: -129.370386 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -467.337473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.337473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.937496 (E_RNA) where: Base-Base interactions energy: -350.016 where: short stacking energy: -126.645 Base-Backbone interact. energy: 2.676 local terms energy: -124.598186 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -604.896866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.896866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.418660 (E_RNA) where: Base-Base interactions energy: -439.820 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.004 local terms energy: -165.595273 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -599.763464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.763464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.100338 (E_RNA) where: Base-Base interactions energy: -439.418 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.003 local terms energy: -161.299099 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -597.031252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.031252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.229195 (E_RNA) where: Base-Base interactions energy: -437.852 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.001 local terms energy: -159.376149 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -587.576489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.576489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.105560 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.122 local terms energy: -158.631840 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.133 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: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -578.993831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.993831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.618119 (E_RNA) where: Base-Base interactions energy: -423.881 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.005 local terms energy: -155.732777 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -579.541479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.541479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.874317 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.001 local terms energy: -155.279302 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -557.130649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.130649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.383358 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -155.093 Base-Backbone interact. energy: -0.006 local terms energy: -142.813278 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -48.618 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: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -494.856434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.856434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.808053 (E_RNA) where: Base-Base interactions energy: -370.679 where: short stacking energy: -139.571 Base-Backbone interact. energy: 0.506 local terms energy: -132.634957 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 7.952 (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: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -497.384732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.384732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.328646 (E_RNA) where: Base-Base interactions energy: -370.976 where: short stacking energy: -135.294 Base-Backbone interact. energy: 2.059 local terms energy: -130.412048 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -495.341312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.341312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.131361 (E_RNA) where: Base-Base interactions energy: -371.577 where: short stacking energy: -127.051 Base-Backbone interact. energy: 0.407 local terms energy: -127.962049 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -613.645464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.645464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.779217 (E_RNA) where: Base-Base interactions energy: -442.088 where: short stacking energy: -173.191 Base-Backbone interact. energy: -0.001 local terms energy: -171.690863 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -52.478 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: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -606.095323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.095323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.478424 (E_RNA) where: Base-Base interactions energy: -442.287 where: short stacking energy: -173.122 Base-Backbone interact. energy: -0.000 local terms energy: -164.191380 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -49.639 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: 363 Temperature: 1.000000 Total energy: -593.136248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.136248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.573005 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.001 local terms energy: -163.073207 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -581.270900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.270900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.514987 (E_RNA) where: Base-Base interactions energy: -422.989 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.290 local terms energy: -158.235881 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -575.280482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.280482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.933451 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.009 local terms energy: -156.084186 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -583.157119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.157119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.655288 (E_RNA) where: Base-Base interactions energy: -431.275 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.005 local terms energy: -152.374744 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -51.389 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: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -574.506542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.506542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.052994 (E_RNA) where: Base-Base interactions energy: -427.031 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.001 local terms energy: -148.021456 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -49.127 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: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -512.842368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.842368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.824129 (E_RNA) where: Base-Base interactions energy: -388.086 where: short stacking energy: -148.344 Base-Backbone interact. energy: 0.597 local terms energy: -132.682872 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -487.553487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.553487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.955364 (E_RNA) where: Base-Base interactions energy: -352.955 where: short stacking energy: -108.420 Base-Backbone interact. energy: 0.462 local terms energy: -137.462030 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -472.187885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.187885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.363837 (E_RNA) where: Base-Base interactions energy: -365.856 where: short stacking energy: -133.349 Base-Backbone interact. energy: -0.340 local terms energy: -108.167408 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -6.690 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -599.455624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.455624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.618969 (E_RNA) where: Base-Base interactions energy: -440.964 where: short stacking energy: -171.295 Base-Backbone interact. energy: -0.126 local terms energy: -158.764972 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -601.931614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.931614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.057760 (E_RNA) where: Base-Base interactions energy: -443.319 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.002 local terms energy: -158.737126 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -592.374183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.374183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.620868 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.001 local terms energy: -159.135069 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -581.582116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.582116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.038006 (E_RNA) where: Base-Base interactions energy: -434.438 where: short stacking energy: -164.923 Base-Backbone interact. energy: 1.238 local terms energy: -148.837929 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -579.791814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.791814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.472164 (E_RNA) where: Base-Base interactions energy: -426.202 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.003 local terms energy: -154.389530 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -578.835698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.835698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.914802 (E_RNA) where: Base-Base interactions energy: -426.000 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.000 local terms energy: -152.914499 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -48.867 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: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -566.229014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.229014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.461096 (E_RNA) where: Base-Base interactions energy: -420.503 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.001 local terms energy: -145.956756 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -532.149327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.149327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.319676 (E_RNA) where: Base-Base interactions energy: -390.354 where: short stacking energy: -144.628 Base-Backbone interact. energy: 0.672 local terms energy: -143.638123 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -464.898258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.898258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.689696 (E_RNA) where: Base-Base interactions energy: -354.751 where: short stacking energy: -125.056 Base-Backbone interact. energy: -0.419 local terms energy: -114.519318 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -483.286476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.286476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.245737 (E_RNA) where: Base-Base interactions energy: -368.576 where: short stacking energy: -135.520 Base-Backbone interact. energy: 2.334 local terms energy: -125.003778 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 7.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -606.915052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.915052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.037996 (E_RNA) where: Base-Base interactions energy: -443.267 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.003 local terms energy: -164.328940 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -593.560900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.560900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.805494 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.002 local terms energy: -159.342162 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -599.959703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.959703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.458766 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.001 local terms energy: -167.720660 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -578.728191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.728191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.083942 (E_RNA) where: Base-Base interactions energy: -421.375 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.122 local terms energy: -158.480783 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -585.525766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.525766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.685072 (E_RNA) where: Base-Base interactions energy: -433.555 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.007 local terms energy: -152.123359 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -572.552847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.552847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.765825 (E_RNA) where: Base-Base interactions energy: -425.705 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.007 local terms energy: -147.408941 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -564.021125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.021125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.322799 (E_RNA) where: Base-Base interactions energy: -414.603 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.367 local terms energy: -149.352797 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -51.143 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: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -519.635706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.635706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.904286 (E_RNA) where: Base-Base interactions energy: -389.916 where: short stacking energy: -147.951 Base-Backbone interact. energy: -0.720 local terms energy: -130.268880 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -497.875887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.875887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.392379 (E_RNA) where: Base-Base interactions energy: -364.301 where: short stacking energy: -133.957 Base-Backbone interact. energy: 0.405 local terms energy: -137.495892 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -499.151501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.151501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.442942 (E_RNA) where: Base-Base interactions energy: -361.606 where: short stacking energy: -129.262 Base-Backbone interact. energy: -0.149 local terms energy: -144.687871 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -603.627367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.627367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.403460 (E_RNA) where: Base-Base interactions energy: -432.708 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.123 local terms energy: -171.572609 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -50.277 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: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -601.537224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.537224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.776270 (E_RNA) where: Base-Base interactions energy: -437.166 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.000 local terms energy: -164.609498 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -594.745113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.745113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.036257 (E_RNA) where: Base-Base interactions energy: -432.247 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.043 local terms energy: -163.231416 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -592.371050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.371050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.599264 (E_RNA) where: Base-Base interactions energy: -431.944 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.167 local terms energy: -160.488768 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -582.902494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.902494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.337113 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.219 local terms energy: -154.274656 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.435 (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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -563.756389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.756389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.661729 (E_RNA) where: Base-Base interactions energy: -422.044 where: short stacking energy: -166.018 Base-Backbone interact. energy: -0.310 local terms energy: -142.307479 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -577.072115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.072115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.451220 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.593 local terms energy: -156.268962 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -50.045 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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -531.826603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.826603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.188211 (E_RNA) where: Base-Base interactions energy: -402.852 where: short stacking energy: -142.058 Base-Backbone interact. energy: 1.348 local terms energy: -130.684496 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -37.711 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: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -503.519387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.519387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.491939 (E_RNA) where: Base-Base interactions energy: -371.153 where: short stacking energy: -134.267 Base-Backbone interact. energy: -0.506 local terms energy: -132.833664 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -39.979 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: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -495.635360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.635360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.822605 (E_RNA) where: Base-Base interactions energy: -373.698 where: short stacking energy: -131.388 Base-Backbone interact. energy: -1.431 local terms energy: -126.920246 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -613.136272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.136272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.377457 (E_RNA) where: Base-Base interactions energy: -441.968 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.008 local terms energy: -171.401481 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -601.838388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.838388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.102086 (E_RNA) where: Base-Base interactions energy: -445.693 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.042 local terms energy: -156.624278 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -598.511568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.643711 (E_RNA) where: Base-Base interactions energy: -437.450 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.001 local terms energy: -161.192760 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -594.206930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.206930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.649151 (E_RNA) where: Base-Base interactions energy: -436.862 where: short stacking energy: -166.906 Base-Backbone interact. energy: -1.075 local terms energy: -156.712578 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -585.403146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.403146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.728434 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.002 local terms energy: -152.839598 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -563.936622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.936622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.247768 (E_RNA) where: Base-Base interactions energy: -409.967 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.000 local terms energy: -154.279940 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -566.916448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.916448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.185690 (E_RNA) where: Base-Base interactions energy: -410.813 where: short stacking energy: -152.960 Base-Backbone interact. energy: -0.000 local terms energy: -156.371872 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -496.459067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.459067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.121148 (E_RNA) where: Base-Base interactions energy: -375.688 where: short stacking energy: -139.308 Base-Backbone interact. energy: 1.647 local terms energy: -129.079858 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 6.662 (S_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: 367 Temperature: 1.300000 Total energy: -485.592895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.592895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.314878 (E_RNA) where: Base-Base interactions energy: -376.153 where: short stacking energy: -132.376 Base-Backbone interact. energy: 6.088 local terms energy: -117.956526 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -495.433594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.433594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.895374 (E_RNA) where: Base-Base interactions energy: -385.683 where: short stacking energy: -132.495 Base-Backbone interact. energy: -0.299 local terms energy: -110.913602 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -609.079643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.079643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.182092 (E_RNA) where: Base-Base interactions energy: -444.566 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.001 local terms energy: -164.941337 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -598.426890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.426890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.533385 (E_RNA) where: Base-Base interactions energy: -436.659 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.026 local terms energy: -161.848418 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -588.698348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.698348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.127162 (E_RNA) where: Base-Base interactions energy: -427.150 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.001 local terms energy: -163.101844 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -583.704760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.704760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.014353 (E_RNA) where: Base-Base interactions energy: -430.691 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.005 local terms energy: -153.841537 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -583.580173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.580173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.954992 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.001 local terms energy: -149.927307 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -564.909920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.909920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.486677 (E_RNA) where: Base-Base interactions energy: -415.094 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.009 local terms energy: -150.384215 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -570.667382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.667382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.042681 (E_RNA) where: Base-Base interactions energy: -410.016 where: short stacking energy: -154.376 Base-Backbone interact. energy: 0.397 local terms energy: -161.422942 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -513.197537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.197537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.615023 (E_RNA) where: Base-Base interactions energy: -375.387 where: short stacking energy: -141.048 Base-Backbone interact. energy: -0.396 local terms energy: -138.831708 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -528.627575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.627575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.393152 (E_RNA) where: Base-Base interactions energy: -386.949 where: short stacking energy: -138.833 Base-Backbone interact. energy: -0.264 local terms energy: -144.180411 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -506.806859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.806859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.929238 (E_RNA) where: Base-Base interactions energy: -385.419 where: short stacking energy: -138.492 Base-Backbone interact. energy: 0.382 local terms energy: -126.543878 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -607.717503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.717503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.088918 (E_RNA) where: Base-Base interactions energy: -438.845 where: short stacking energy: -171.647 Base-Backbone interact. energy: -0.005 local terms energy: -171.041342 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.371 (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: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -599.402152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.402152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.535074 (E_RNA) where: Base-Base interactions energy: -436.187 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.041 local terms energy: -163.307053 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -586.770376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.770376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.150479 (E_RNA) where: Base-Base interactions energy: -426.724 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.250 local terms energy: -160.176479 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.690 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: 369 Temperature: 1.050000 Total energy: -594.298259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.298259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.759960 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.037 local terms energy: -171.612364 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -567.117250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.117250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.685504 (E_RNA) where: Base-Base interactions energy: -417.257 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.007 local terms energy: -151.330185 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -574.178198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.178198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.659362 (E_RNA) where: Base-Base interactions energy: -418.714 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.240 local terms energy: -155.705697 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -51.829 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: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -556.122285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.122285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.836677 (E_RNA) where: Base-Base interactions energy: -408.215 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.001 local terms energy: -148.801837 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.714 (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: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -528.330347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.330347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.986941 (E_RNA) where: Base-Base interactions energy: -396.615 where: short stacking energy: -139.876 Base-Backbone interact. energy: 2.692 local terms energy: -135.063928 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -510.774608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.774608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.816312 (E_RNA) where: Base-Base interactions energy: -383.226 where: short stacking energy: -138.617 Base-Backbone interact. energy: 3.085 local terms energy: -133.675138 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 3.042 (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: 369 Temperature: 1.350000 Total energy: -504.363303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.363303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.670125 (E_RNA) where: Base-Base interactions energy: -380.898 where: short stacking energy: -138.313 Base-Backbone interact. energy: -0.311 local terms energy: -125.955142 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -607.960271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.960271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.145834 (E_RNA) where: Base-Base interactions energy: -445.912 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.041 local terms energy: -162.192302 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -604.137721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.137721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.581890 (E_RNA) where: Base-Base interactions energy: -438.252 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.043 local terms energy: -166.287676 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -584.176755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.176755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.531413 (E_RNA) where: Base-Base interactions energy: -428.967 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.005 local terms energy: -159.695447 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -588.848449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.848449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.870388 (E_RNA) where: Base-Base interactions energy: -428.754 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.000 local terms energy: -160.171846 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -582.299468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.299468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.776697 (E_RNA) where: Base-Base interactions energy: -424.883 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.135 local terms energy: -157.758406 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -573.633812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.633812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.106190 (E_RNA) where: Base-Base interactions energy: -419.254 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.002 local terms energy: -155.675303 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -533.447689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.447689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.334679 (E_RNA) where: Base-Base interactions energy: -406.432 where: short stacking energy: -144.651 Base-Backbone interact. energy: 2.592 local terms energy: -130.495115 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -561.250048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.250048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.220845 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -149.778 Base-Backbone interact. energy: -0.002 local terms energy: -150.905443 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -49.331 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: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -509.035682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.035682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.742490 (E_RNA) where: Base-Base interactions energy: -376.784 where: short stacking energy: -134.974 Base-Backbone interact. energy: 2.482 local terms energy: -136.505991 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -493.153159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.153159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.538625 (E_RNA) where: Base-Base interactions energy: -364.534 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.196 local terms energy: -129.808449 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -609.855370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.855370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.404613 (E_RNA) where: Base-Base interactions energy: -438.955 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.002 local terms energy: -171.448260 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -593.683664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.683664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.880510 (E_RNA) where: Base-Base interactions energy: -434.587 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.034 local terms energy: -160.807219 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -597.377271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.377271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.613804 (E_RNA) where: Base-Base interactions energy: -433.904 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.254 local terms energy: -163.455677 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -50.655 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: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -588.812599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.812599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.012118 (E_RNA) where: Base-Base interactions energy: -439.191 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.011 local terms energy: -149.810391 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -50.562 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -583.987768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.987768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.399574 (E_RNA) where: Base-Base interactions energy: -443.109 where: short stacking energy: -170.449 Base-Backbone interact. energy: -0.002 local terms energy: -142.157002 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -576.779114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.779114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.940743 (E_RNA) where: Base-Base interactions energy: -426.787 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.044 local terms energy: -151.967644 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -522.924236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.924236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.161837 (E_RNA) where: Base-Base interactions energy: -395.665 where: short stacking energy: -140.336 Base-Backbone interact. energy: -1.008 local terms energy: -127.062533 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -561.434212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.434212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.743761 (E_RNA) where: Base-Base interactions energy: -398.323 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.003 local terms energy: -163.694765 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -516.541308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.541308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.095354 (E_RNA) where: Base-Base interactions energy: -399.702 where: short stacking energy: -140.508 Base-Backbone interact. energy: -0.886 local terms energy: -116.714342 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -503.858443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.858443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.012450 (E_RNA) where: Base-Base interactions energy: -381.868 where: short stacking energy: -139.860 Base-Backbone interact. energy: 0.005 local terms energy: -123.149184 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -38.890 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: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -609.579493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.579493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.903666 (E_RNA) where: Base-Base interactions energy: -443.933 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.002 local terms energy: -165.968931 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -50.695 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: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -597.648857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.648857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.869251 (E_RNA) where: Base-Base interactions energy: -437.467 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.042 local terms energy: -160.360383 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -48.888 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: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -593.873821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.873821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.920457 (E_RNA) where: Base-Base interactions energy: -436.819 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.004 local terms energy: -157.096506 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -587.454204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.454204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.608930 (E_RNA) where: Base-Base interactions energy: -437.262 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.001 local terms energy: -150.345338 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -583.368180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.368180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.514180 (E_RNA) where: Base-Base interactions energy: -429.982 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.003 local terms energy: -153.529630 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -49.975 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: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -559.983820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.983820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.488941 (E_RNA) where: Base-Base interactions energy: -406.002 where: short stacking energy: -153.301 Base-Backbone interact. energy: -0.632 local terms energy: -154.023024 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -563.688355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.688355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.585067 (E_RNA) where: Base-Base interactions energy: -410.185 where: short stacking energy: -152.910 Base-Backbone interact. energy: -0.010 local terms energy: -154.618334 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -502.689236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.689236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.935228 (E_RNA) where: Base-Base interactions energy: -364.277 where: short stacking energy: -136.264 Base-Backbone interact. energy: 2.165 local terms energy: -141.822816 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -481.615953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.615953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.801855 (E_RNA) where: Base-Base interactions energy: -356.309 where: short stacking energy: -130.058 Base-Backbone interact. energy: -1.402 local terms energy: -128.091395 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -499.824167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.824167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.005881 (E_RNA) where: Base-Base interactions energy: -379.645 where: short stacking energy: -139.901 Base-Backbone interact. energy: 0.518 local terms energy: -122.878824 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -37.258 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: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -608.683572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.683572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.860990 (E_RNA) where: Base-Base interactions energy: -441.634 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.242 local terms energy: -167.101100 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -600.375542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.375542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.632131 (E_RNA) where: Base-Base interactions energy: -440.782 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.087 local terms energy: -159.762633 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -596.202025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.202025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.508449 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.004 local terms energy: -161.986865 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -594.632533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.632533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.719289 (E_RNA) where: Base-Base interactions energy: -431.278 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.157 local terms energy: -163.284551 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -51.660 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: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -586.763959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.763959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.034038 (E_RNA) where: Base-Base interactions energy: -430.121 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.004 local terms energy: -156.908793 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -566.240007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.240007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.655678 (E_RNA) where: Base-Base interactions energy: -419.896 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.047 local terms energy: -148.295619 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -553.600285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.600285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.051734 (E_RNA) where: Base-Base interactions energy: -406.787 where: short stacking energy: -152.427 Base-Backbone interact. energy: -0.150 local terms energy: -147.114641 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -48.241 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: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -506.712554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.712554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.372789 (E_RNA) where: Base-Base interactions energy: -370.863 where: short stacking energy: -139.983 Base-Backbone interact. energy: 0.386 local terms energy: -136.895655 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -496.818111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.818111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.344564 (E_RNA) where: Base-Base interactions energy: -382.086 where: short stacking energy: -143.930 Base-Backbone interact. energy: 0.610 local terms energy: -118.869340 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -497.044329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.044329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.545823 (E_RNA) where: Base-Base interactions energy: -387.057 where: short stacking energy: -140.216 Base-Backbone interact. energy: 4.478 local terms energy: -114.967159 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -37.375 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: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -613.993133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.993133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.277744 (E_RNA) where: Base-Base interactions energy: -447.838 where: short stacking energy: -172.558 Base-Backbone interact. energy: -0.002 local terms energy: -166.518811 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -597.933318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.933318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.279152 (E_RNA) where: Base-Base interactions energy: -432.977 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.032 local terms energy: -165.457194 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.346 (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: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -595.022026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.022026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.608541 (E_RNA) where: Base-Base interactions energy: -437.510 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.156 local terms energy: -157.941964 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -51.375 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: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -583.839554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.839554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.042930 (E_RNA) where: Base-Base interactions energy: -426.530 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.042 local terms energy: -157.471236 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -562.124048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.124048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.646441 (E_RNA) where: Base-Base interactions energy: -410.993 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.180 local terms energy: -151.473234 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -578.403106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.403106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.843699 (E_RNA) where: Base-Base interactions energy: -428.890 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.165 local terms energy: -149.789135 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -559.257189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.257189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.967828 (E_RNA) where: Base-Base interactions energy: -417.060 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.032 local terms energy: -142.876115 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -521.600064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.600064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.618989 (E_RNA) where: Base-Base interactions energy: -378.595 where: short stacking energy: -135.249 Base-Backbone interact. energy: -0.853 local terms energy: -145.588006 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 3.019 (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: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -507.206928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.206928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.333457 (E_RNA) where: Base-Base interactions energy: -381.344 where: short stacking energy: -140.021 Base-Backbone interact. energy: 7.435 local terms energy: -135.495470 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -480.684574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.684574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.572136 (E_RNA) where: Base-Base interactions energy: -366.846 where: short stacking energy: -137.551 Base-Backbone interact. energy: -0.065 local terms energy: -121.661668 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -608.357689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.357689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.677318 (E_RNA) where: Base-Base interactions energy: -446.075 where: short stacking energy: -175.255 Base-Backbone interact. energy: -0.001 local terms energy: -162.601405 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -599.798117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.798117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.893832 (E_RNA) where: Base-Base interactions energy: -437.180 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.000 local terms energy: -162.713689 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -586.036587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.036587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.203695 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.010 local terms energy: -158.863593 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -577.917286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.917286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.303081 (E_RNA) where: Base-Base interactions energy: -425.249 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.169 local terms energy: -152.884342 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -49.267 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: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -581.175400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.175400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.750873 (E_RNA) where: Base-Base interactions energy: -423.210 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.001 local terms energy: -158.540078 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -580.941824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.941824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.177899 (E_RNA) where: Base-Base interactions energy: -430.741 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.001 local terms energy: -150.435283 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -48.415 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: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -553.021139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.021139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.426231 (E_RNA) where: Base-Base interactions energy: -408.641 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.119 local terms energy: -144.727503 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.405 (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: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -503.778351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.778351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.661435 (E_RNA) where: Base-Base interactions energy: -368.492 where: short stacking energy: -133.498 Base-Backbone interact. energy: 0.523 local terms energy: -138.692408 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -476.179434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.179434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.321906 (E_RNA) where: Base-Base interactions energy: -358.543 where: short stacking energy: -127.432 Base-Backbone interact. energy: -0.775 local terms energy: -121.004534 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -33.236 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: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -452.965455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.965455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.811879 (E_RNA) where: Base-Base interactions energy: -342.606 where: short stacking energy: -121.197 Base-Backbone interact. energy: 2.119 local terms energy: -115.324788 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -609.718388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.718388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.172378 (E_RNA) where: Base-Base interactions energy: -441.776 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.457 local terms energy: -168.184132 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -604.234251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.234251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.300949 (E_RNA) where: Base-Base interactions energy: -440.266 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.152 local terms energy: -163.883149 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -596.953181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.953181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.075423 (E_RNA) where: Base-Base interactions energy: -438.693 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.159 local terms energy: -158.223553 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -576.975675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.975675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.210564 (E_RNA) where: Base-Base interactions energy: -423.276 where: short stacking energy: -158.200 Base-Backbone interact. energy: -0.001 local terms energy: -155.753219 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -566.285257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.645162 (E_RNA) where: Base-Base interactions energy: -416.130 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.011 local terms energy: -152.081333 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -567.486819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.486819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.598377 (E_RNA) where: Base-Base interactions energy: -424.445 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.391 local terms energy: -142.762257 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -48.035 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: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -550.043170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.043170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.489425 (E_RNA) where: Base-Base interactions energy: -409.656 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.314 local terms energy: -141.519580 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -526.092679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.092679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.620173 (E_RNA) where: Base-Base interactions energy: -400.872 where: short stacking energy: -147.696 Base-Backbone interact. energy: -0.222 local terms energy: -125.526314 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -41.324 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: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -471.724626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.724626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.139132 (E_RNA) where: Base-Base interactions energy: -349.516 where: short stacking energy: -120.888 Base-Backbone interact. energy: -1.061 local terms energy: -124.561413 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -485.256840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.256840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.672683 (E_RNA) where: Base-Base interactions energy: -358.810 where: short stacking energy: -133.335 Base-Backbone interact. energy: -0.006 local terms energy: -130.857306 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -608.768524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.768524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.920824 (E_RNA) where: Base-Base interactions energy: -449.629 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.000 local terms energy: -159.291291 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -51.497 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: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -603.396139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.396139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.406422 (E_RNA) where: Base-Base interactions energy: -440.211 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.012 local terms energy: -163.183269 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -583.863974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.863974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.944630 (E_RNA) where: Base-Base interactions energy: -433.883 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.075 local terms energy: -149.987262 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -593.710714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.710714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.840864 (E_RNA) where: Base-Base interactions energy: -433.118 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.001 local terms energy: -163.529187 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.807 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -574.861355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.861355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.136184 (E_RNA) where: Base-Base interactions energy: -428.705 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.240 local terms energy: -147.153285 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -567.964051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.964051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.537146 (E_RNA) where: Base-Base interactions energy: -418.584 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.124 local terms energy: -149.829620 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -48.361 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: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -571.277720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.277720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.605877 (E_RNA) where: Base-Base interactions energy: -414.423 where: short stacking energy: -156.950 Base-Backbone interact. energy: -0.063 local terms energy: -157.119793 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -525.540375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.540375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.113485 (E_RNA) where: Base-Base interactions energy: -402.919 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.510 local terms energy: -122.683968 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -42.354 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: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -465.855806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.855806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.023837 (E_RNA) where: Base-Base interactions energy: -339.926 where: short stacking energy: -125.832 Base-Backbone interact. energy: 0.711 local terms energy: -129.808696 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 3.168 (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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -469.615446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.615446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.265307 (E_RNA) where: Base-Base interactions energy: -358.755 where: short stacking energy: -131.455 Base-Backbone interact. energy: 0.233 local terms energy: -113.743417 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -613.351891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.351891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.420924 (E_RNA) where: Base-Base interactions energy: -445.741 where: short stacking energy: -171.539 Base-Backbone interact. energy: -0.009 local terms energy: -167.670702 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -598.557651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.557651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.936842 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -167.257 Base-Backbone interact. energy: -0.002 local terms energy: -162.391951 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -49.758 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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -596.961916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.961916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.148309 (E_RNA) where: Base-Base interactions energy: -445.269 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.000 local terms energy: -151.879293 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -52.439 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: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -586.900046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.900046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.111719 (E_RNA) where: Base-Base interactions energy: -436.647 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.007 local terms energy: -150.457964 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -579.605835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.605835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.762039 (E_RNA) where: Base-Base interactions energy: -428.949 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.240 local terms energy: -150.572863 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -565.912378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.912378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.511302 (E_RNA) where: Base-Base interactions energy: -420.877 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.002 local terms energy: -146.041807 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -524.737170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.737170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.481966 (E_RNA) where: Base-Base interactions energy: -392.499 where: short stacking energy: -149.857 Base-Backbone interact. energy: 0.428 local terms energy: -134.411359 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 1.745 (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: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -531.462523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.462523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.762615 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -148.727 Base-Backbone interact. energy: -0.062 local terms energy: -129.750976 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -481.655233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.655233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.476980 (E_RNA) where: Base-Base interactions energy: -362.542 where: short stacking energy: -138.393 Base-Backbone interact. energy: -0.151 local terms energy: -132.784267 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 13.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -480.264355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.264355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.266876 (E_RNA) where: Base-Base interactions energy: -366.134 where: short stacking energy: -128.170 Base-Backbone interact. energy: -0.694 local terms energy: -114.439408 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -605.549277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.549277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.932894 (E_RNA) where: Base-Base interactions energy: -439.790 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.000 local terms energy: -166.142980 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.283 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: 379 Temperature: 0.950000 Total energy: -609.041244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.041244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.203080 (E_RNA) where: Base-Base interactions energy: -445.115 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.012 local terms energy: -164.075595 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -599.501290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.501290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.896267 (E_RNA) where: Base-Base interactions energy: -438.261 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.000 local terms energy: -161.634955 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -595.059823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.059823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.442546 (E_RNA) where: Base-Base interactions energy: -433.941 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.000 local terms energy: -161.501087 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.176 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: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -578.986112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.986112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.167466 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.005 local terms energy: -147.730847 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -574.261751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.261751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.579262 (E_RNA) where: Base-Base interactions energy: -428.301 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.576 local terms energy: -146.734900 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -540.205087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.205087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.688287 (E_RNA) where: Base-Base interactions energy: -398.532 where: short stacking energy: -147.701 Base-Backbone interact. energy: 0.005 local terms energy: -142.161293 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -40.913 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: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -499.660893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.660893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.068017 (E_RNA) where: Base-Base interactions energy: -372.123 where: short stacking energy: -135.261 Base-Backbone interact. energy: 0.496 local terms energy: -129.441067 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -534.501090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.501090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.183280 (E_RNA) where: Base-Base interactions energy: -405.798 where: short stacking energy: -147.307 Base-Backbone interact. energy: -0.237 local terms energy: -129.409844 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -479.233772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.233772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.050475 (E_RNA) where: Base-Base interactions energy: -366.499 where: short stacking energy: -139.009 Base-Backbone interact. energy: -0.476 local terms energy: -113.075625 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -32.499 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: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -614.321747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.321747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.835257 (E_RNA) where: Base-Base interactions energy: -444.468 where: short stacking energy: -169.792 Base-Backbone interact. energy: -0.002 local terms energy: -170.365039 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -51.782 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: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -599.044745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.044745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.147712 (E_RNA) where: Base-Base interactions energy: -436.900 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.002 local terms energy: -162.245729 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -599.164966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.164966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.373379 (E_RNA) where: Base-Base interactions energy: -432.500 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.041 local terms energy: -166.832508 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -47.832 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: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -583.749113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.749113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.007771 (E_RNA) where: Base-Base interactions energy: -419.066 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.242 local terms energy: -165.724081 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -582.511662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.511662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.869748 (E_RNA) where: Base-Base interactions energy: -425.363 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.280 local terms energy: -157.226630 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -579.677825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.677825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.289868 (E_RNA) where: Base-Base interactions energy: -421.841 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.241 local terms energy: -159.133304 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -512.550721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.550721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.656158 (E_RNA) where: Base-Base interactions energy: -386.643 where: short stacking energy: -141.136 Base-Backbone interact. energy: 0.559 local terms energy: -129.572275 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -500.749815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.749815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.213887 (E_RNA) where: Base-Base interactions energy: -368.245 where: short stacking energy: -139.115 Base-Backbone interact. energy: 0.097 local terms energy: -135.066047 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -37.273 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: 380 Temperature: 1.300000 Total energy: -544.608558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.608558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.641819 (E_RNA) where: Base-Base interactions energy: -404.942 where: short stacking energy: -146.705 Base-Backbone interact. energy: -0.073 local terms energy: -139.626528 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -456.265050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.265050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.773242 (E_RNA) where: Base-Base interactions energy: -351.450 where: short stacking energy: -130.355 Base-Backbone interact. energy: -0.354 local terms energy: -110.969654 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -605.526098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.526098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.841123 (E_RNA) where: Base-Base interactions energy: -440.271 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.723 local terms energy: -165.979365 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -600.073263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.073263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.106082 (E_RNA) where: Base-Base interactions energy: -440.331 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.043 local terms energy: -159.732734 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -592.130199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.130199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.410639 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.002 local terms energy: -159.640416 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -596.093432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.093432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.191415 (E_RNA) where: Base-Base interactions energy: -437.190 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.001 local terms energy: -159.000173 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -585.259298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.259298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.810366 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.043 local terms energy: -161.341021 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -575.763783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.763783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.475191 (E_RNA) where: Base-Base interactions energy: -424.841 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.002 local terms energy: -152.348561 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -521.961974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.961974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.278504 (E_RNA) where: Base-Base interactions energy: -396.962 where: short stacking energy: -144.525 Base-Backbone interact. energy: -0.379 local terms energy: -125.938398 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -547.545617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.545617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.242478 (E_RNA) where: Base-Base interactions energy: -401.711 where: short stacking energy: -145.129 Base-Backbone interact. energy: -0.157 local terms energy: -146.375197 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -46.869 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: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -499.215593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.215593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.800162 (E_RNA) where: Base-Base interactions energy: -369.804 where: short stacking energy: -141.309 Base-Backbone interact. energy: 0.687 local terms energy: -134.683721 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -464.566320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.566320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.419853 (E_RNA) where: Base-Base interactions energy: -348.954 where: short stacking energy: -134.615 Base-Backbone interact. energy: -0.551 local terms energy: -116.914903 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -603.958527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.958527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.025504 (E_RNA) where: Base-Base interactions energy: -441.060 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.007 local terms energy: -164.233138 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -604.025866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.025866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.523239 (E_RNA) where: Base-Base interactions energy: -437.300 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.002 local terms energy: -167.220813 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -591.347172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.347172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.579151 (E_RNA) where: Base-Base interactions energy: -436.019 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.290 local terms energy: -155.269447 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -591.683447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.683447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.742795 (E_RNA) where: Base-Base interactions energy: -437.046 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.002 local terms energy: -154.694917 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.408 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: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -587.447772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.447772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.811214 (E_RNA) where: Base-Base interactions energy: -433.699 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.005 local terms energy: -154.106914 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -573.648213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.648213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.368527 (E_RNA) where: Base-Base interactions energy: -418.005 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.575 local terms energy: -155.788390 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -559.936024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.936024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.367779 (E_RNA) where: Base-Base interactions energy: -415.319 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.223 local terms energy: -144.825708 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -46.361 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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -501.893669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.893669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.252033 (E_RNA) where: Base-Base interactions energy: -371.945 where: short stacking energy: -131.269 Base-Backbone interact. energy: 1.027 local terms energy: -132.333734 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -32.737 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: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -484.063884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.063884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.471373 (E_RNA) where: Base-Base interactions energy: -357.072 where: short stacking energy: -132.329 Base-Backbone interact. energy: -0.831 local terms energy: -131.568213 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -490.385089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.385089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.534228 (E_RNA) where: Base-Base interactions energy: -371.597 where: short stacking energy: -120.473 Base-Backbone interact. energy: -0.064 local terms energy: -120.873593 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -602.481979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.481979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.719956 (E_RNA) where: Base-Base interactions energy: -437.884 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.001 local terms energy: -166.808620 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -599.545931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.545931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.782095 (E_RNA) where: Base-Base interactions energy: -441.661 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.001 local terms energy: -158.119785 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -49.856 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: 383 Temperature: 1.000000 Total energy: -585.667053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.667053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.960873 (E_RNA) where: Base-Base interactions energy: -427.136 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.608 local terms energy: -158.453590 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -599.499674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.499674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.686729 (E_RNA) where: Base-Base interactions energy: -438.052 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.002 local terms energy: -161.632831 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -51.035 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: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -580.469142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.469142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.729734 (E_RNA) where: Base-Base interactions energy: -428.560 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.001 local terms energy: -152.168555 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -48.161 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: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -574.765983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.765983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.955299 (E_RNA) where: Base-Base interactions energy: -433.989 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.007 local terms energy: -141.611569 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -562.529568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.529568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.139172 (E_RNA) where: Base-Base interactions energy: -415.123 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.002 local terms energy: -149.191815 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -496.583204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.583204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.073733 (E_RNA) where: Base-Base interactions energy: -374.351 where: short stacking energy: -138.638 Base-Backbone interact. energy: -1.303 local terms energy: -126.420071 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -514.848826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.848826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.803964 (E_RNA) where: Base-Base interactions energy: -375.922 where: short stacking energy: -137.229 Base-Backbone interact. energy: 1.395 local terms energy: -141.277007 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -493.515175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.515175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.533123 (E_RNA) where: Base-Base interactions energy: -367.985 where: short stacking energy: -134.185 Base-Backbone interact. energy: -0.351 local terms energy: -129.196993 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -604.839246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.839246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.971327 (E_RNA) where: Base-Base interactions energy: -443.693 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.001 local terms energy: -161.276583 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -50.697 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: 384 Temperature: 0.950000 Total energy: -603.609457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.609457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.892478 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.239 local terms energy: -172.233383 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -591.680765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.680765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.966967 (E_RNA) where: Base-Base interactions energy: -424.095 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.124 local terms energy: -167.748459 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -585.076170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.076170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.252359 (E_RNA) where: Base-Base interactions energy: -429.820 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.009 local terms energy: -155.423921 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -570.747477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.747477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.123654 (E_RNA) where: Base-Base interactions energy: -411.699 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.004 local terms energy: -159.421389 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -49.777 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: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -560.706809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.706809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.478685 (E_RNA) where: Base-Base interactions energy: -411.651 where: short stacking energy: -158.594 Base-Backbone interact. energy: 0.112 local terms energy: -149.940042 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -574.539169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.539169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.007181 (E_RNA) where: Base-Base interactions energy: -419.074 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.009 local terms energy: -155.924479 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -48.019 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: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -505.728811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.728811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.525101 (E_RNA) where: Base-Base interactions energy: -384.981 where: short stacking energy: -138.326 Base-Backbone interact. energy: 0.354 local terms energy: -123.897410 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 2.796 (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: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -493.937385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.937385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.650184 (E_RNA) where: Base-Base interactions energy: -378.277 where: short stacking energy: -132.539 Base-Backbone interact. energy: -0.053 local terms energy: -117.320370 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -500.662468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.662468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.796111 (E_RNA) where: Base-Base interactions energy: -381.035 where: short stacking energy: -132.907 Base-Backbone interact. energy: -0.341 local terms energy: -120.419928 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -35.836 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: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -601.424848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.424848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.767838 (E_RNA) where: Base-Base interactions energy: -439.105 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.004 local terms energy: -162.746117 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -608.550197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.550197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.706700 (E_RNA) where: Base-Base interactions energy: -433.662 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.002 local terms energy: -175.041899 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -590.377071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.377071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.952028 (E_RNA) where: Base-Base interactions energy: -435.416 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.000 local terms energy: -155.535903 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -49.234 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: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -573.890627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.890627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.369936 (E_RNA) where: Base-Base interactions energy: -430.986 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.001 local terms energy: -143.382714 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -568.963516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.963516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.088502 (E_RNA) where: Base-Base interactions energy: -420.273 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.000 local terms energy: -148.815134 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -48.319 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: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -578.250031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.250031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.598577 (E_RNA) where: Base-Base interactions energy: -427.368 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.002 local terms energy: -151.626704 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -564.526953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.526953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.214600 (E_RNA) where: Base-Base interactions energy: -421.752 where: short stacking energy: -162.100 Base-Backbone interact. energy: 0.197 local terms energy: -143.659259 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -496.348600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.348600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.635380 (E_RNA) where: Base-Base interactions energy: -361.002 where: short stacking energy: -131.154 Base-Backbone interact. energy: 3.225 local terms energy: -140.858946 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -486.901016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.901016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.950219 (E_RNA) where: Base-Base interactions energy: -363.026 where: short stacking energy: -131.574 Base-Backbone interact. energy: 0.241 local terms energy: -128.164959 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -483.298680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.298680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.168502 (E_RNA) where: Base-Base interactions energy: -366.678 where: short stacking energy: -138.012 Base-Backbone interact. energy: 3.925 local terms energy: -126.415448 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -613.224145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.224145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.069471 (E_RNA) where: Base-Base interactions energy: -443.886 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.280 local terms energy: -170.630388 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -53.376 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -596.906323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.906323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.320132 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.607 local terms energy: -161.924571 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -593.883809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.883809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180335 (E_RNA) where: Base-Base interactions energy: -435.270 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.156 local terms energy: -158.753931 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -48.691 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: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -568.633512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.633512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.015398 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.002 local terms energy: -149.474314 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -578.190748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.190748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.813674 (E_RNA) where: Base-Base interactions energy: -421.818 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.004 local terms energy: -157.446155 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -556.452578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.452578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.468081 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.001 local terms energy: -133.563492 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -46.718 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: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -576.869606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.869606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.342144 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.216 local terms energy: -149.484465 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -48.794 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: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -519.382997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.382997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.144292 (E_RNA) where: Base-Base interactions energy: -399.174 where: short stacking energy: -144.345 Base-Backbone interact. energy: 3.646 local terms energy: -124.616462 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -35.880 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -502.411734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.411734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.531829 (E_RNA) where: Base-Base interactions energy: -377.515 where: short stacking energy: -134.870 Base-Backbone interact. energy: -0.492 local terms energy: -126.525488 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -479.152136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.152136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.135012 (E_RNA) where: Base-Base interactions energy: -354.798 where: short stacking energy: -129.252 Base-Backbone interact. energy: 0.576 local terms energy: -128.913640 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -608.754383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.754383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.772615 (E_RNA) where: Base-Base interactions energy: -444.496 where: short stacking energy: -169.615 Base-Backbone interact. energy: -0.042 local terms energy: -165.794949 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -609.065403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.065403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.125277 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.165 local terms energy: -167.958932 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -589.060282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.060282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.265342 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.000 local terms energy: -160.821967 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.419 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: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -589.940170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.940170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.151917 (E_RNA) where: Base-Base interactions energy: -434.507 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.002 local terms energy: -155.642089 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -582.547521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.547521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.883565 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.631 local terms energy: -152.242252 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -570.157192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.157192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.733695 (E_RNA) where: Base-Base interactions energy: -424.776 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.001 local terms energy: -145.956277 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -559.165604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.165604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.673669 (E_RNA) where: Base-Base interactions energy: -416.413 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.003 local terms energy: -143.257324 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -482.780866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.780866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.526337 (E_RNA) where: Base-Base interactions energy: -360.914 where: short stacking energy: -138.722 Base-Backbone interact. energy: -0.522 local terms energy: -125.090995 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -498.915003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.915003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.385695 (E_RNA) where: Base-Base interactions energy: -378.137 where: short stacking energy: -143.868 Base-Backbone interact. energy: -0.426 local terms energy: -122.822277 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 2.471 (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: 387 Temperature: 1.350000 Total energy: -503.459165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.459165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.675308 (E_RNA) where: Base-Base interactions energy: -373.604 where: short stacking energy: -142.252 Base-Backbone interact. energy: 1.603 local terms energy: -132.674651 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -43.434 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: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -597.417334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.549895 (E_RNA) where: Base-Base interactions energy: -433.985 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.043 local terms energy: -163.521822 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -50.561 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: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -600.290967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.290967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.073557 (E_RNA) where: Base-Base interactions energy: -432.907 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.239 local terms energy: -168.411207 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -590.083592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.083592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.384034 (E_RNA) where: Base-Base interactions energy: -431.269 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.360 local terms energy: -158.754728 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -49.234 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: 388 Temperature: 1.050000 Total energy: -578.522833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.522833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.655433 (E_RNA) where: Base-Base interactions energy: -428.405 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.002 local terms energy: -150.248207 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -585.028847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.028847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.287708 (E_RNA) where: Base-Base interactions energy: -430.058 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.001 local terms energy: -155.228453 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.924 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: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -577.166369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.166369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.350385 (E_RNA) where: Base-Base interactions energy: -417.596 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.146 local terms energy: -159.609232 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -558.857733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.857733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.506136 (E_RNA) where: Base-Base interactions energy: -407.033 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.002 local terms energy: -152.471744 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -51.380 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: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -495.280960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.280960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.407965 (E_RNA) where: Base-Base interactions energy: -366.874 where: short stacking energy: -129.421 Base-Backbone interact. energy: 1.281 local terms energy: -131.815379 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -495.330669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.330669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.627190 (E_RNA) where: Base-Base interactions energy: -357.710 where: short stacking energy: -132.593 Base-Backbone interact. energy: 0.066 local terms energy: -141.982303 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 4.297 (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: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -483.124805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.124805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.917831 (E_RNA) where: Base-Base interactions energy: -368.703 where: short stacking energy: -131.818 Base-Backbone interact. energy: -1.162 local terms energy: -117.361157 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -596.212578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.212578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.246762 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.003 local terms energy: -157.434586 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -608.052399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.052399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.318555 (E_RNA) where: Base-Base interactions energy: -446.054 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.003 local terms energy: -162.984706 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -600.158543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.158543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.331536 (E_RNA) where: Base-Base interactions energy: -449.824 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.453 local terms energy: -150.097684 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.173 (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: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -589.577884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.577884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.229730 (E_RNA) where: Base-Base interactions energy: -427.754 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.122 local terms energy: -162.354203 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -565.709102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.709102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.949349 (E_RNA) where: Base-Base interactions energy: -420.591 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.005 local terms energy: -145.353132 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -556.949367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.949367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.748944 (E_RNA) where: Base-Base interactions energy: -405.863 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.281 local terms energy: -151.605403 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -568.444317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.444317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.644589 (E_RNA) where: Base-Base interactions energy: -411.531 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.000 local terms energy: -157.113146 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -501.179740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.179740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.418569 (E_RNA) where: Base-Base interactions energy: -370.860 where: short stacking energy: -132.767 Base-Backbone interact. energy: -0.480 local terms energy: -131.077781 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -489.917489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.917489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.666364 (E_RNA) where: Base-Base interactions energy: -358.571 where: short stacking energy: -135.918 Base-Backbone interact. energy: 0.151 local terms energy: -133.246309 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -481.629237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.629237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.615591 (E_RNA) where: Base-Base interactions energy: -353.225 where: short stacking energy: -124.753 Base-Backbone interact. energy: -0.335 local terms energy: -136.056093 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -600.990122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.990122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.106716 (E_RNA) where: Base-Base interactions energy: -439.793 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.009 local terms energy: -161.304202 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -600.641108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.641108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.993594 (E_RNA) where: Base-Base interactions energy: -436.778 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.044 local terms energy: -166.085487 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -595.929604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.929604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.979889 (E_RNA) where: Base-Base interactions energy: -441.211 where: short stacking energy: -169.435 Base-Backbone interact. energy: -0.969 local terms energy: -157.001746 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -583.196375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.196375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.555046 (E_RNA) where: Base-Base interactions energy: -440.044 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.004 local terms energy: -143.506231 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.162 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: 390 Temperature: 1.100000 Total energy: -559.927596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.927596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.228170 (E_RNA) where: Base-Base interactions energy: -415.269 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.002 local terms energy: -144.957415 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -46.954 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: 390 Temperature: 1.150000 Total energy: -554.186781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.186781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.929446 (E_RNA) where: Base-Base interactions energy: -411.122 where: short stacking energy: -154.333 Base-Backbone interact. energy: -0.289 local terms energy: -143.517806 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -565.501299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.501299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.627340 (E_RNA) where: Base-Base interactions energy: -418.178 where: short stacking energy: -154.065 Base-Backbone interact. energy: -0.002 local terms energy: -147.447721 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -46.244 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: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -495.095995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.095995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.939682 (E_RNA) where: Base-Base interactions energy: -361.971 where: short stacking energy: -136.385 Base-Backbone interact. energy: 1.405 local terms energy: -136.373958 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -472.354358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.354358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.731090 (E_RNA) where: Base-Base interactions energy: -352.823 where: short stacking energy: -121.545 Base-Backbone interact. energy: -1.340 local terms energy: -121.568460 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -510.545806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.545806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.248004 (E_RNA) where: Base-Base interactions energy: -388.584 where: short stacking energy: -137.691 Base-Backbone interact. energy: 0.071 local terms energy: -124.252960 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -602.277983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.277983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.405033 (E_RNA) where: Base-Base interactions energy: -432.985 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.003 local terms energy: -169.417074 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -49.792 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: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -597.885216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.885216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.192136 (E_RNA) where: Base-Base interactions energy: -433.258 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.175 local terms energy: -164.826891 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -595.058214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.058214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.087100 (E_RNA) where: Base-Base interactions energy: -432.928 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.002 local terms energy: -163.599677 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -586.144696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.144696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.654337 (E_RNA) where: Base-Base interactions energy: -434.454 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.003 local terms energy: -152.196889 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -561.655013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.655013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.180716 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -162.857 Base-Backbone interact. energy: 0.117 local terms energy: -144.070056 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -47.612 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: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -564.655679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.655679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.992348 (E_RNA) where: Base-Base interactions energy: -417.041 where: short stacking energy: -149.752 Base-Backbone interact. energy: -0.001 local terms energy: -147.949818 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -549.856331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.856331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.284155 (E_RNA) where: Base-Base interactions energy: -408.999 where: short stacking energy: -149.717 Base-Backbone interact. energy: -0.028 local terms energy: -141.256542 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -45.349 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: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -496.992245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.992245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.662219 (E_RNA) where: Base-Base interactions energy: -369.180 where: short stacking energy: -130.049 Base-Backbone interact. energy: -0.097 local terms energy: -130.384884 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -465.594222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.594222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.027179 (E_RNA) where: Base-Base interactions energy: -343.367 where: short stacking energy: -118.949 Base-Backbone interact. energy: 2.474 local terms energy: -128.133375 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -36.671 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: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -491.890590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.890590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.910381 (E_RNA) where: Base-Base interactions energy: -368.321 where: short stacking energy: -132.677 Base-Backbone interact. energy: -0.571 local terms energy: -125.443490 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -607.511954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.511954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.824894 (E_RNA) where: Base-Base interactions energy: -443.955 where: short stacking energy: -173.458 Base-Backbone interact. energy: -0.001 local terms energy: -165.422141 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -604.791392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.791392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.968948 (E_RNA) where: Base-Base interactions energy: -441.858 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.124 local terms energy: -162.987202 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.769 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: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -587.174767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.174767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.608336 (E_RNA) where: Base-Base interactions energy: -428.248 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.005 local terms energy: -159.355044 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -575.962138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.962138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.110012 (E_RNA) where: Base-Base interactions energy: -426.719 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.082 local terms energy: -149.308970 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -586.799251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.799251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.288195 (E_RNA) where: Base-Base interactions energy: -430.232 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.281 local terms energy: -156.775158 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -44.576 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: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -555.037746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.037746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.465233 (E_RNA) where: Base-Base interactions energy: -405.567 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.017 local terms energy: -149.886503 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -552.555514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.555514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.857839 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.024 local terms energy: -139.804035 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -45.896 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: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -506.526998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.526998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.329471 (E_RNA) where: Base-Base interactions energy: -377.569 where: short stacking energy: -137.514 Base-Backbone interact. energy: 1.441 local terms energy: -133.201958 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -505.172601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.172601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.846884 (E_RNA) where: Base-Base interactions energy: -385.153 where: short stacking energy: -135.100 Base-Backbone interact. energy: 4.027 local terms energy: -124.847836 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -452.512828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.512828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.246330 (E_RNA) where: Base-Base interactions energy: -340.041 where: short stacking energy: -126.656 Base-Backbone interact. energy: -0.048 local terms energy: -118.157379 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 5.734 (S_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: 393 Temperature: 0.900000 Total energy: -605.357761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.357761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.528023 (E_RNA) where: Base-Base interactions energy: -441.330 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.003 local terms energy: -164.588043 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -595.250482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.250482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.473599 (E_RNA) where: Base-Base interactions energy: -436.874 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.005 local terms energy: -158.957799 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -594.479718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.479718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.636499 (E_RNA) where: Base-Base interactions energy: -429.545 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.651 local terms energy: -164.440733 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -49.855 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -591.770746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.770746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.994097 (E_RNA) where: Base-Base interactions energy: -434.815 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.001 local terms energy: -157.178202 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -49.991 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -572.775535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.775535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.054710 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.731 local terms energy: -142.307086 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -550.711777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.711777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.482926 (E_RNA) where: Base-Base interactions energy: -413.566 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.018 local terms energy: -140.087214 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -517.494715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.494715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.440992 (E_RNA) where: Base-Base interactions energy: -389.242 where: short stacking energy: -146.427 Base-Backbone interact. energy: -0.019 local terms energy: -129.179916 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -43.429 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: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -527.837908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.837908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.400295 (E_RNA) where: Base-Base interactions energy: -400.275 where: short stacking energy: -143.089 Base-Backbone interact. energy: 0.342 local terms energy: -130.444838 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -476.454712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.454712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.132633 (E_RNA) where: Base-Base interactions energy: -366.009 where: short stacking energy: -130.862 Base-Backbone interact. energy: -0.967 local terms energy: -112.156558 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -480.398231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.398231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.170410 (E_RNA) where: Base-Base interactions energy: -364.995 where: short stacking energy: -127.645 Base-Backbone interact. energy: 5.056 local terms energy: -121.230966 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -34.270 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: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -598.908014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.908014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.163961 (E_RNA) where: Base-Base interactions energy: -427.017 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.587 local terms energy: -171.796860 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -599.902688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.902688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.370403 (E_RNA) where: Base-Base interactions energy: -434.050 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.034 local terms energy: -166.286402 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -597.270634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.270634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.541081 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.041 local terms energy: -163.376835 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -604.579617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.579617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.754501 (E_RNA) where: Base-Base interactions energy: -441.744 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.001 local terms energy: -163.009632 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -572.590003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.590003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.806492 (E_RNA) where: Base-Base interactions energy: -420.966 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.003 local terms energy: -155.519707 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.682 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -561.582317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.582317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.872344 (E_RNA) where: Base-Base interactions energy: -419.360 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.787 local terms energy: -141.725379 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -45.677 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: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -533.888331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.888331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.412044 (E_RNA) where: Base-Base interactions energy: -399.838 where: short stacking energy: -147.731 Base-Backbone interact. energy: -0.005 local terms energy: -134.569322 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -509.763115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.763115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.064416 (E_RNA) where: Base-Base interactions energy: -380.166 where: short stacking energy: -140.219 Base-Backbone interact. energy: 0.842 local terms energy: -133.740261 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -487.326574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.326574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.595583 (E_RNA) where: Base-Base interactions energy: -365.870 where: short stacking energy: -139.232 Base-Backbone interact. energy: 0.741 local terms energy: -124.466230 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -499.938029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.938029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.542196 (E_RNA) where: Base-Base interactions energy: -389.124 where: short stacking energy: -135.345 Base-Backbone interact. energy: 1.964 local terms energy: -113.382139 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -36.406 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: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -594.368436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.368436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.435261 (E_RNA) where: Base-Base interactions energy: -436.833 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.002 local terms energy: -157.950645 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -606.406089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.406089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.549568 (E_RNA) where: Base-Base interactions energy: -440.042 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.214 local terms energy: -166.293685 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.259 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: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -583.225565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.225565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.412910 (E_RNA) where: Base-Base interactions energy: -425.346 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.047 local terms energy: -158.400510 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -587.570680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.726356 (E_RNA) where: Base-Base interactions energy: -443.077 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.003 local terms energy: -144.645636 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -49.456 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: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -570.357026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.357026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.531182 (E_RNA) where: Base-Base interactions energy: -415.841 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.028 local terms energy: -156.190978 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -572.665236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.665236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.936448 (E_RNA) where: Base-Base interactions energy: -421.669 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.035 local terms energy: -151.232513 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -48.028 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: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -525.113887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.113887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.716329 (E_RNA) where: Base-Base interactions energy: -388.445 where: short stacking energy: -142.720 Base-Backbone interact. energy: 4.244 local terms energy: -141.516149 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -38.986 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: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -516.455415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.455415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.551199 (E_RNA) where: Base-Base interactions energy: -369.582 where: short stacking energy: -135.779 Base-Backbone interact. energy: -0.481 local terms energy: -147.487678 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -488.912360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.912360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.661056 (E_RNA) where: Base-Base interactions energy: -361.360 where: short stacking energy: -136.723 Base-Backbone interact. energy: -0.668 local terms energy: -128.633746 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -468.436190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.436190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.440672 (E_RNA) where: Base-Base interactions energy: -350.333 where: short stacking energy: -132.566 Base-Backbone interact. energy: -0.599 local terms energy: -122.508878 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -594.300571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.300571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.607182 (E_RNA) where: Base-Base interactions energy: -436.405 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.006 local terms energy: -158.216166 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -595.155102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.155102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.419746 (E_RNA) where: Base-Base interactions energy: -441.872 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.004 local terms energy: -153.543953 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -49.499 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: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -592.230857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.230857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.453723 (E_RNA) where: Base-Base interactions energy: -437.616 where: short stacking energy: -171.472 Base-Backbone interact. energy: -0.048 local terms energy: -154.790431 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -581.937883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.937883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229842 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.001 local terms energy: -147.494929 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -583.320497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.320497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.585639 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.046 local terms energy: -155.892913 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -577.055520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.055520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.199147 (E_RNA) where: Base-Base interactions energy: -424.085 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.016 local terms energy: -153.097676 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -50.635 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: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -517.452318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.452318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.805041 (E_RNA) where: Base-Base interactions energy: -382.065 where: short stacking energy: -140.028 Base-Backbone interact. energy: -0.211 local terms energy: -135.528779 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -41.736 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: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -500.998053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.998053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.016092 (E_RNA) where: Base-Base interactions energy: -387.420 where: short stacking energy: -138.877 Base-Backbone interact. energy: 2.434 local terms energy: -117.030156 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -483.736745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.736745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.271021 (E_RNA) where: Base-Base interactions energy: -373.881 where: short stacking energy: -141.119 Base-Backbone interact. energy: 0.111 local terms energy: -112.500848 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -467.215762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.215762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.768543 (E_RNA) where: Base-Base interactions energy: -350.878 where: short stacking energy: -132.145 Base-Backbone interact. energy: -0.248 local terms energy: -121.642945 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -599.634274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.634274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.652906 (E_RNA) where: Base-Base interactions energy: -447.250 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.002 local terms energy: -152.400759 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -49.952 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: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -598.364020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.364020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.653225 (E_RNA) where: Base-Base interactions energy: -445.528 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.084 local terms energy: -153.782062 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -586.863181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.863181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.033479 (E_RNA) where: Base-Base interactions energy: -430.203 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.197 local terms energy: -156.633656 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -589.366852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.366852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.471706 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.005 local terms energy: -156.804382 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -51.882 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: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -583.942897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.942897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.071848 (E_RNA) where: Base-Base interactions energy: -419.903 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.003 local terms energy: -164.166145 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -50.140 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: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -556.621366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.621366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.150222 (E_RNA) where: Base-Base interactions energy: -411.887 where: short stacking energy: -151.668 Base-Backbone interact. energy: -0.008 local terms energy: -146.847388 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -535.435106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.435106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.977983 (E_RNA) where: Base-Base interactions energy: -396.540 where: short stacking energy: -143.444 Base-Backbone interact. energy: -0.132 local terms energy: -139.306268 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -489.386545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.386545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.919065 (E_RNA) where: Base-Base interactions energy: -370.779 where: short stacking energy: -138.748 Base-Backbone interact. energy: 0.628 local terms energy: -123.225222 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -470.631263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.631263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.300162 (E_RNA) where: Base-Base interactions energy: -359.944 where: short stacking energy: -131.034 Base-Backbone interact. energy: -1.106 local terms energy: -110.250514 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -37.370 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: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -459.293214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.293214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.038573 (E_RNA) where: Base-Base interactions energy: -339.337 where: short stacking energy: -117.173 Base-Backbone interact. energy: -0.528 local terms energy: -124.173262 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -607.840169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.840169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.007060 (E_RNA) where: Base-Base interactions energy: -441.634 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.025 local terms energy: -166.347876 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -601.644990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.644990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.930084 (E_RNA) where: Base-Base interactions energy: -447.016 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.003 local terms energy: -154.910366 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -604.146367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.146367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.844454 (E_RNA) where: Base-Base interactions energy: -432.591 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.281 local terms energy: -171.972075 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -51.136 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: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -578.578823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.578823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.784812 (E_RNA) where: Base-Base interactions energy: -422.399 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.001 local terms energy: -156.384109 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -582.528117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.528117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.902889 (E_RNA) where: Base-Base interactions energy: -432.939 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.001 local terms energy: -149.962982 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -553.533147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.533147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.953765 (E_RNA) where: Base-Base interactions energy: -426.520 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.007 local terms energy: -127.495507 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -526.364340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.364340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.259706 (E_RNA) where: Base-Base interactions energy: -405.048 where: short stacking energy: -146.826 Base-Backbone interact. energy: 0.506 local terms energy: -124.735354 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -511.256135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.256135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.377418 (E_RNA) where: Base-Base interactions energy: -388.735 where: short stacking energy: -143.515 Base-Backbone interact. energy: -0.723 local terms energy: -123.919403 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -469.210957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.210957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.995174 (E_RNA) where: Base-Base interactions energy: -354.987 where: short stacking energy: -133.648 Base-Backbone interact. energy: 0.887 local terms energy: -116.895569 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -34.231 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: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -498.442677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.442677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.025847 (E_RNA) where: Base-Base interactions energy: -387.241 where: short stacking energy: -138.579 Base-Backbone interact. energy: -0.483 local terms energy: -111.301273 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -36.125 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: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -609.195765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.195765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.531389 (E_RNA) where: Base-Base interactions energy: -442.022 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.001 local terms energy: -167.507762 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -601.407523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.407523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.620538 (E_RNA) where: Base-Base interactions energy: -436.851 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.000 local terms energy: -164.769205 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -585.427145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.427145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.146355 (E_RNA) where: Base-Base interactions energy: -429.345 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.006 local terms energy: -156.795592 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -574.382256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.382256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.566977 (E_RNA) where: Base-Base interactions energy: -424.762 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.000 local terms energy: -149.804419 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -578.855448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.855448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.377550 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.002 local terms energy: -152.921005 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -563.515224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.515224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.977391 (E_RNA) where: Base-Base interactions energy: -409.524 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.380 local terms energy: -154.384334 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.462 (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: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -513.701290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.701290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.896288 (E_RNA) where: Base-Base interactions energy: -381.533 where: short stacking energy: -134.173 Base-Backbone interact. energy: -0.194 local terms energy: -134.442423 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -505.744512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.744512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.760848 (E_RNA) where: Base-Base interactions energy: -381.288 where: short stacking energy: -140.606 Base-Backbone interact. energy: -0.185 local terms energy: -126.288017 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -42.556 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -480.596958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.596958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.643280 (E_RNA) where: Base-Base interactions energy: -367.735 where: short stacking energy: -126.121 Base-Backbone interact. energy: 1.050 local terms energy: -117.958096 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 4.046 (S_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: 399 Temperature: 1.350000 Total energy: -477.862749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.862749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.064451 (E_RNA) where: Base-Base interactions energy: -358.186 where: short stacking energy: -137.391 Base-Backbone interact. energy: 0.394 local terms energy: -125.272141 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -608.687133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.687133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.812569 (E_RNA) where: Base-Base interactions energy: -436.172 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.280 local terms energy: -172.360588 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -602.727450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.727450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.799787 (E_RNA) where: Base-Base interactions energy: -438.530 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.000 local terms energy: -164.604248 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -591.317886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.317886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.796289 (E_RNA) where: Base-Base interactions energy: -439.720 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.001 local terms energy: -152.075329 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -585.530639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.530639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.220483 (E_RNA) where: Base-Base interactions energy: -428.124 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.744 local terms energy: -157.353219 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -48.758 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: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -579.414967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.414967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.813035 (E_RNA) where: Base-Base interactions energy: -416.021 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.042 local terms energy: -163.750561 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -562.250146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.250146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.743958 (E_RNA) where: Base-Base interactions energy: -418.019 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.010 local terms energy: -145.545983 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -513.014820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.014820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.514584 (E_RNA) where: Base-Base interactions energy: -379.861 where: short stacking energy: -145.838 Base-Backbone interact. energy: -0.015 local terms energy: -133.638345 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -503.686711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.686711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.528711 (E_RNA) where: Base-Base interactions energy: -373.127 where: short stacking energy: -138.096 Base-Backbone interact. energy: -0.980 local terms energy: -133.095960 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -516.222880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.222880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.196351 (E_RNA) where: Base-Base interactions energy: -391.170 where: short stacking energy: -134.149 Base-Backbone interact. energy: 0.333 local terms energy: -126.359170 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -35.589 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: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -464.215745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.215745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.646081 (E_RNA) where: Base-Base interactions energy: -358.935 where: short stacking energy: -131.137 Base-Backbone interact. energy: 0.622 local terms energy: -111.332645 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -606.418476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.418476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.552599 (E_RNA) where: Base-Base interactions energy: -445.834 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.000 local terms energy: -160.718268 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -50.061 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: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -605.968805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.968805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.141320 (E_RNA) where: Base-Base interactions energy: -446.202 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.000 local terms energy: -159.938618 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -50.759 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: 401 Temperature: 1.000000 Total energy: -597.993127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.993127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239292 (E_RNA) where: Base-Base interactions energy: -448.839 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.010 local terms energy: -149.389928 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.513 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: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -594.466812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.466812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.744675 (E_RNA) where: Base-Base interactions energy: -438.996 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.002 local terms energy: -155.971997 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -576.305153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.305153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.475055 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.001 local terms energy: -149.876087 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -575.107745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.107745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.424587 (E_RNA) where: Base-Base interactions energy: -423.876 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.005 local terms energy: -151.542986 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -538.597431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.597431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.880477 (E_RNA) where: Base-Base interactions energy: -405.635 where: short stacking energy: -148.140 Base-Backbone interact. energy: -0.000 local terms energy: -133.245127 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -42.579 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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -509.759957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.759957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.068102 (E_RNA) where: Base-Base interactions energy: -381.751 where: short stacking energy: -132.661 Base-Backbone interact. energy: -0.371 local terms energy: -129.935741 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 1.308 (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: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -497.813408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.813408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.592834 (E_RNA) where: Base-Base interactions energy: -373.789 where: short stacking energy: -131.652 Base-Backbone interact. energy: 2.414 local terms energy: -128.217421 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -446.294135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.294135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.610483 (E_RNA) where: Base-Base interactions energy: -343.967 where: short stacking energy: -127.184 Base-Backbone interact. energy: -1.310 local terms energy: -102.333790 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -605.475112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.475112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.621096 (E_RNA) where: Base-Base interactions energy: -444.772 where: short stacking energy: -165.946 Base-Backbone interact. energy: 0.593 local terms energy: -161.441274 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -51.907 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: 402 Temperature: 0.950000 Total energy: -602.516066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.516066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.613798 (E_RNA) where: Base-Base interactions energy: -441.498 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.289 local terms energy: -160.826842 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -594.172188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.172188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.709466 (E_RNA) where: Base-Base interactions energy: -440.557 where: short stacking energy: -170.788 Base-Backbone interact. energy: -0.001 local terms energy: -154.151628 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -596.900559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.900559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.054231 (E_RNA) where: Base-Base interactions energy: -440.883 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.001 local terms energy: -156.196632 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -584.916097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.916097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.279944 (E_RNA) where: Base-Base interactions energy: -424.130 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.158 local terms energy: -160.992008 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -582.931762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.931762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.358802 (E_RNA) where: Base-Base interactions energy: -429.980 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.003 local terms energy: -153.375488 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -542.501717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.501717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.895428 (E_RNA) where: Base-Base interactions energy: -400.518 where: short stacking energy: -147.273 Base-Backbone interact. energy: -0.001 local terms energy: -143.375982 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -507.813297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.813297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.569930 (E_RNA) where: Base-Base interactions energy: -390.090 where: short stacking energy: -137.541 Base-Backbone interact. energy: -0.296 local terms energy: -122.369524 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -454.432444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.432444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.742296 (E_RNA) where: Base-Base interactions energy: -337.125 where: short stacking energy: -122.851 Base-Backbone interact. energy: 0.204 local terms energy: -121.820923 where: bonds (distance) C4'-P energy: -10.503 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -507.126160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.126160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.829630 (E_RNA) where: Base-Base interactions energy: -390.076 where: short stacking energy: -138.510 Base-Backbone interact. energy: -0.889 local terms energy: -117.864334 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -614.222901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.222901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.534232 (E_RNA) where: Base-Base interactions energy: -446.232 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.003 local terms energy: -168.299010 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -597.775120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.775120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.901288 (E_RNA) where: Base-Base interactions energy: -442.839 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.257 local terms energy: -154.805999 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -49.665 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: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -596.722769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.722769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.825969 (E_RNA) where: Base-Base interactions energy: -436.199 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.129 local terms energy: -160.498212 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -52.044 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: 403 Temperature: 1.050000 Total energy: -594.881651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.881651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.199542 (E_RNA) where: Base-Base interactions energy: -440.477 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.002 local terms energy: -154.720489 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -51.799 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: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -576.653973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.653973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.734982 (E_RNA) where: Base-Base interactions energy: -430.322 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.253 local terms energy: -146.160297 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -46.931 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: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -535.202750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.202750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.014034 (E_RNA) where: Base-Base interactions energy: -404.222 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.249 local terms energy: -131.543292 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -42.159 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: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -562.458015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.458015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.111301 (E_RNA) where: Base-Base interactions energy: -420.926 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.030 local terms energy: -143.302053 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -493.095292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.095292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.595552 (E_RNA) where: Base-Base interactions energy: -383.517 where: short stacking energy: -135.436 Base-Backbone interact. energy: 0.091 local terms energy: -110.212820 where: bonds (distance) C4'-P energy: -9.566 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -487.418139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.418139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.748021 (E_RNA) where: Base-Base interactions energy: -362.400 where: short stacking energy: -132.136 Base-Backbone interact. energy: -0.166 local terms energy: -127.181661 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -37.186 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: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -499.650637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.650637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.217933 (E_RNA) where: Base-Base interactions energy: -362.610 where: short stacking energy: -132.310 Base-Backbone interact. energy: 0.756 local terms energy: -141.363627 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -606.262450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.262450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.333909 (E_RNA) where: Base-Base interactions energy: -446.523 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.001 local terms energy: -159.809754 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -597.602800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.602800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.811301 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -165.675 Base-Backbone interact. energy: 0.151 local terms energy: -164.062280 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -585.540766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.540766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.927713 (E_RNA) where: Base-Base interactions energy: -424.550 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.000 local terms energy: -162.028194 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -592.927296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.927296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.181457 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.001 local terms energy: -162.552516 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -580.796401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.796401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.114771 (E_RNA) where: Base-Base interactions energy: -425.235 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.001 local terms energy: -155.878859 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -542.000348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.000348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.979535 (E_RNA) where: Base-Base interactions energy: -401.691 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.003 local terms energy: -141.286310 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -515.433375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.433375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.662010 (E_RNA) where: Base-Base interactions energy: -394.012 where: short stacking energy: -142.673 Base-Backbone interact. energy: 1.285 local terms energy: -124.533057 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -546.576073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.576073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.232918 (E_RNA) where: Base-Base interactions energy: -397.338 where: short stacking energy: -148.472 Base-Backbone interact. energy: -0.003 local terms energy: -149.892057 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -500.990169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.990169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.401790 (E_RNA) where: Base-Base interactions energy: -368.134 where: short stacking energy: -134.290 Base-Backbone interact. energy: 1.419 local terms energy: -136.686725 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -467.660377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.660377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.402197 (E_RNA) where: Base-Base interactions energy: -360.285 where: short stacking energy: -139.019 Base-Backbone interact. energy: 2.739 local terms energy: -112.856557 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -602.493636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.493636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.599937 (E_RNA) where: Base-Base interactions energy: -442.919 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.367 local terms energy: -159.314559 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.073 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: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -596.160125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.160125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.179817 (E_RNA) where: Base-Base interactions energy: -437.527 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.158 local terms energy: -158.494494 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -595.158074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.158074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.468264 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.201 local terms energy: -165.347738 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -52.009 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: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -586.638000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.638000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.853262 (E_RNA) where: Base-Base interactions energy: -438.496 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.037 local terms energy: -148.320634 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -584.448586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.448586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.853461 (E_RNA) where: Base-Base interactions energy: -428.899 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.124 local terms energy: -155.830454 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -49.412 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: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -552.498440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.498440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.288660 (E_RNA) where: Base-Base interactions energy: -420.001 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.004 local terms energy: -133.283575 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -523.981229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.981229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.072076 (E_RNA) where: Base-Base interactions energy: -394.639 where: short stacking energy: -138.461 Base-Backbone interact. energy: -0.419 local terms energy: -131.013797 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -39.171 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: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -525.132314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.132314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.942519 (E_RNA) where: Base-Base interactions energy: -411.512 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.449 local terms energy: -113.981042 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -538.566043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.566043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.739052 (E_RNA) where: Base-Base interactions energy: -408.470 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.004 local terms energy: -131.608599 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -481.310420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.310420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.980943 (E_RNA) where: Base-Base interactions energy: -368.647 where: short stacking energy: -132.972 Base-Backbone interact. energy: 0.568 local terms energy: -114.901733 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -594.624310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.624310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.963491 (E_RNA) where: Base-Base interactions energy: -435.797 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.293 local terms energy: -158.873030 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -49.714 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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -603.008502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.008502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356342 (E_RNA) where: Base-Base interactions energy: -441.208 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.283 local terms energy: -161.864698 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.467 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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -594.241943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.241943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.414286 (E_RNA) where: Base-Base interactions energy: -434.577 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.124 local terms energy: -160.013083 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.172 (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: 406 Temperature: 1.050000 Total energy: -590.687222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.687222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.902823 (E_RNA) where: Base-Base interactions energy: -440.021 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.001 local terms energy: -150.880704 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -49.149 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: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -571.715054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.715054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.476961 (E_RNA) where: Base-Base interactions energy: -416.654 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.004 local terms energy: -155.818910 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -48.723 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: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -581.870823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.870823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.472523 (E_RNA) where: Base-Base interactions energy: -430.325 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.003 local terms energy: -152.145104 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -51.413 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: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -531.726315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.726315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.408914 (E_RNA) where: Base-Base interactions energy: -404.177 where: short stacking energy: -144.348 Base-Backbone interact. energy: 6.916 local terms energy: -135.148425 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -37.460 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: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -493.544441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.544441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.158883 (E_RNA) where: Base-Base interactions energy: -360.779 where: short stacking energy: -133.733 Base-Backbone interact. energy: -1.231 local terms energy: -138.148420 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 6.614 (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: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -484.214669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.214669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.386287 (E_RNA) where: Base-Base interactions energy: -358.096 where: short stacking energy: -134.531 Base-Backbone interact. energy: -0.367 local terms energy: -126.922920 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -556.025988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.025988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.533961 (E_RNA) where: Base-Base interactions energy: -417.345 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.255 local terms energy: -138.934181 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -592.854739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.854739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.712297 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.497 local terms energy: -159.571074 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -600.827595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.827595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.273781 (E_RNA) where: Base-Base interactions energy: -440.130 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.041 local terms energy: -161.102355 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -589.446468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.446468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.768457 (E_RNA) where: Base-Base interactions energy: -438.069 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.002 local terms energy: -154.051790 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -581.684693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.684693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.949005 (E_RNA) where: Base-Base interactions energy: -432.227 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.001 local terms energy: -149.721198 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -578.141661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.141661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.382510 (E_RNA) where: Base-Base interactions energy: -427.933 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.043 local terms energy: -150.405868 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -574.502092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.502092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.988386 (E_RNA) where: Base-Base interactions energy: -422.556 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.199 local terms energy: -152.233822 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -528.952544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.952544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.092788 (E_RNA) where: Base-Base interactions energy: -392.379 where: short stacking energy: -145.109 Base-Backbone interact. energy: -0.789 local terms energy: -136.924538 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -40.693 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: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -516.953044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.953044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.418378 (E_RNA) where: Base-Base interactions energy: -381.140 where: short stacking energy: -130.858 Base-Backbone interact. energy: 0.191 local terms energy: -139.468898 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 3.465 (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: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -494.088063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.088063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.638856 (E_RNA) where: Base-Base interactions energy: -360.773 where: short stacking energy: -137.882 Base-Backbone interact. energy: -0.779 local terms energy: -138.086038 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -542.266079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.266079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.708367 (E_RNA) where: Base-Base interactions energy: -398.687 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.249 local terms energy: -144.760382 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -603.920692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.920692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.063099 (E_RNA) where: Base-Base interactions energy: -446.370 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.002 local terms energy: -157.691675 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -48.624 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: 408 Temperature: 0.950000 Total energy: -592.168731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.168731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646767 (E_RNA) where: Base-Base interactions energy: -427.867 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.003 local terms energy: -164.776855 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -47.840 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: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -590.474014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.474014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.696233 (E_RNA) where: Base-Base interactions energy: -430.786 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.000 local terms energy: -159.910244 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -577.558679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.558679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.774249 (E_RNA) where: Base-Base interactions energy: -429.980 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.212 local terms energy: -147.581778 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -47.363 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: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -584.559513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.559513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.797913 (E_RNA) where: Base-Base interactions energy: -433.292 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.001 local terms energy: -151.505051 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -579.748866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.748866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.629514 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.004 local terms energy: -158.590999 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -501.682375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.682375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.696759 (E_RNA) where: Base-Base interactions energy: -368.139 where: short stacking energy: -138.990 Base-Backbone interact. energy: -0.060 local terms energy: -137.497964 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 4.014 (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: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -498.721404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.721404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.873984 (E_RNA) where: Base-Base interactions energy: -371.606 where: short stacking energy: -125.930 Base-Backbone interact. energy: 0.451 local terms energy: -128.719425 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -556.672546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.672546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.332490 (E_RNA) where: Base-Base interactions energy: -416.571 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.123 local terms energy: -140.649966 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.660 (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: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -494.820048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.820048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.822256 (E_RNA) where: Base-Base interactions energy: -367.196 where: short stacking energy: -134.511 Base-Backbone interact. energy: -0.511 local terms energy: -133.115291 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -605.072319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.072319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.274435 (E_RNA) where: Base-Base interactions energy: -446.916 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.001 local terms energy: -158.488373 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -604.594098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.594098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.895211 (E_RNA) where: Base-Base interactions energy: -440.205 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.000 local terms energy: -164.690308 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -49.538 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: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -587.848158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.848158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.953064 (E_RNA) where: Base-Base interactions energy: -440.824 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.011 local terms energy: -147.117455 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -587.296170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.296170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.749178 (E_RNA) where: Base-Base interactions energy: -431.187 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.240 local terms energy: -156.665326 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -575.676041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.676041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.086216 (E_RNA) where: Base-Base interactions energy: -426.423 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.291 local terms energy: -149.371613 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -50.687 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: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -574.066482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.066482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.504133 (E_RNA) where: Base-Base interactions energy: -424.803 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.242 local terms energy: -149.459804 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -48.548 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: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -497.298570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.298570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.741130 (E_RNA) where: Base-Base interactions energy: -372.352 where: short stacking energy: -133.588 Base-Backbone interact. energy: -0.087 local terms energy: -127.301842 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -550.346286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.346286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.693219 (E_RNA) where: Base-Base interactions energy: -408.685 where: short stacking energy: -152.020 Base-Backbone interact. energy: -0.002 local terms energy: -142.006454 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -490.954999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.954999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.369037 (E_RNA) where: Base-Base interactions energy: -367.554 where: short stacking energy: -138.063 Base-Backbone interact. energy: -0.103 local terms energy: -125.711870 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -473.531834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.531834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.825971 (E_RNA) where: Base-Base interactions energy: -356.648 where: short stacking energy: -121.594 Base-Backbone interact. energy: -0.560 local terms energy: -117.618090 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -601.113678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.113678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.371020 (E_RNA) where: Base-Base interactions energy: -442.325 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.002 local terms energy: -159.043708 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -48.267 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: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -601.143167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.143167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.274223 (E_RNA) where: Base-Base interactions energy: -436.889 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.000 local terms energy: -164.385008 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -593.451344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.451344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.767959 (E_RNA) where: Base-Base interactions energy: -436.363 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.001 local terms energy: -157.404264 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -586.639444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.639444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.837890 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.239 local terms energy: -156.500668 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -583.598628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.598628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.793050 (E_RNA) where: Base-Base interactions energy: -432.506 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.003 local terms energy: -151.283566 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -569.682251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.682251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.950348 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.001 local terms energy: -143.520062 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.010 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: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -569.487928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.487928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.215524 (E_RNA) where: Base-Base interactions energy: -414.254 where: short stacking energy: -150.348 Base-Backbone interact. energy: -0.607 local terms energy: -155.354493 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.052 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: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -489.440229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.440229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.921208 (E_RNA) where: Base-Base interactions energy: -375.262 where: short stacking energy: -134.203 Base-Backbone interact. energy: 0.186 local terms energy: -115.845402 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -460.074559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.074559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.465484 (E_RNA) where: Base-Base interactions energy: -343.113 where: short stacking energy: -127.844 Base-Backbone interact. energy: -2.006 local terms energy: -117.346028 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -477.628449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.628449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.465611 (E_RNA) where: Base-Base interactions energy: -375.708 where: short stacking energy: -133.913 Base-Backbone interact. energy: -0.088 local terms energy: -103.669714 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -612.606972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.606972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.781566 (E_RNA) where: Base-Base interactions energy: -444.416 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.001 local terms energy: -168.364116 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -598.357088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.357088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.929595 (E_RNA) where: Base-Base interactions energy: -439.284 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.004 local terms energy: -159.641490 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -582.261091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.261091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.493439 (E_RNA) where: Base-Base interactions energy: -430.515 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.041 local terms energy: -152.166931 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -582.588860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.588860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.933427 (E_RNA) where: Base-Base interactions energy: -433.443 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.010 local terms energy: -149.480345 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -582.908942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.908942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.627458 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.048 local terms energy: -153.700935 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.896 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: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -571.035634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.035634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.665681 (E_RNA) where: Base-Base interactions energy: -422.855 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.042 local terms energy: -149.083809 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -569.082297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.082297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.073805 (E_RNA) where: Base-Base interactions energy: -422.597 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.002 local terms energy: -147.474536 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -48.570 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: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -475.014261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.014261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.883886 (E_RNA) where: Base-Base interactions energy: -357.382 where: short stacking energy: -137.204 Base-Backbone interact. energy: 0.640 local terms energy: -121.142142 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 2.870 (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: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -484.862854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.862854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.086138 (E_RNA) where: Base-Base interactions energy: -346.025 where: short stacking energy: -127.578 Base-Backbone interact. energy: -0.167 local terms energy: -141.893427 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -471.543748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.543748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.806119 (E_RNA) where: Base-Base interactions energy: -354.961 where: short stacking energy: -127.925 Base-Backbone interact. energy: 3.022 local terms energy: -124.867298 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -607.531873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.531873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.776801 (E_RNA) where: Base-Base interactions energy: -440.780 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.003 local terms energy: -166.994513 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -599.190468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.190468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.211892 (E_RNA) where: Base-Base interactions energy: -437.886 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.000 local terms energy: -161.325924 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -592.099874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.099874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.283068 (E_RNA) where: Base-Base interactions energy: -435.803 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.003 local terms energy: -156.477276 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -52.937 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: 412 Temperature: 1.050000 Total energy: -579.101208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.101208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.576876 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.040 local terms energy: -149.529940 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 1.476 (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: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -578.386451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.386451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.931888 (E_RNA) where: Base-Base interactions energy: -427.147 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.000 local terms energy: -152.845023 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -572.048709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.048709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.627545 (E_RNA) where: Base-Base interactions energy: -424.009 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.157 local terms energy: -148.462221 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -568.539736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.539736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.683495 (E_RNA) where: Base-Base interactions energy: -421.338 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.009 local terms energy: -147.336923 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -50.329 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: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -485.063381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.063381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.025549 (E_RNA) where: Base-Base interactions energy: -362.239 where: short stacking energy: -124.539 Base-Backbone interact. energy: -1.062 local terms energy: -122.724287 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -507.651350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.651350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.818127 (E_RNA) where: Base-Base interactions energy: -381.070 where: short stacking energy: -135.588 Base-Backbone interact. energy: 1.224 local terms energy: -129.971915 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -40.086 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: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -483.149674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.149674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.806760 (E_RNA) where: Base-Base interactions energy: -369.965 where: short stacking energy: -132.612 Base-Backbone interact. energy: 0.481 local terms energy: -121.322620 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -609.760577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.760577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.015990 (E_RNA) where: Base-Base interactions energy: -435.196 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.001 local terms energy: -174.818985 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -604.293116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.293116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.497179 (E_RNA) where: Base-Base interactions energy: -440.795 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.001 local terms energy: -163.701646 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -53.062 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: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -600.359854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.359854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.486565 (E_RNA) where: Base-Base interactions energy: -433.975 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.125 local terms energy: -166.386562 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -588.270452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.270452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.904062 (E_RNA) where: Base-Base interactions energy: -430.646 where: short stacking energy: -161.506 Base-Backbone interact. energy: -1.412 local terms energy: -156.845810 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -571.833260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.833260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.896027 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.084 local terms energy: -151.728692 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -49.283 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: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -564.067879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.067879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.364551 (E_RNA) where: Base-Base interactions energy: -432.434 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.001 local terms energy: -131.929261 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -49.166 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: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -561.736361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.736361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.053198 (E_RNA) where: Base-Base interactions energy: -411.451 where: short stacking energy: -148.228 Base-Backbone interact. energy: -0.004 local terms energy: -150.597550 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -48.149 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: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -497.135110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.135110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.344919 (E_RNA) where: Base-Base interactions energy: -365.303 where: short stacking energy: -131.783 Base-Backbone interact. energy: -0.493 local terms energy: -134.548711 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -37.884 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: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -483.133722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.133722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.942657 (E_RNA) where: Base-Base interactions energy: -360.215 where: short stacking energy: -130.489 Base-Backbone interact. energy: -0.886 local terms energy: -123.851952 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -482.932583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.932583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.002592 (E_RNA) where: Base-Base interactions energy: -362.313 where: short stacking energy: -128.736 Base-Backbone interact. energy: 0.039 local terms energy: -122.729236 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -604.975275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.975275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.138062 (E_RNA) where: Base-Base interactions energy: -435.124 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.001 local terms energy: -170.012791 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -605.143754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.143754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.169502 (E_RNA) where: Base-Base interactions energy: -439.752 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.008 local terms energy: -165.409319 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -50.806 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: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -601.374114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.374114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.637561 (E_RNA) where: Base-Base interactions energy: -443.606 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.001 local terms energy: -158.030380 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.071 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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -584.357493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.357493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.523995 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.239 local terms energy: -148.553520 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -48.275 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: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -570.757667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.757667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.118774 (E_RNA) where: Base-Base interactions energy: -425.092 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.001 local terms energy: -146.025229 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -563.661312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.661312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.958888 (E_RNA) where: Base-Base interactions energy: -415.359 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.005 local terms energy: -149.033816 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -570.042192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.042192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.249232 (E_RNA) where: Base-Base interactions energy: -423.710 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.009 local terms energy: -146.530553 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -47.755 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: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -513.451818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.451818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.134047 (E_RNA) where: Base-Base interactions energy: -380.431 where: short stacking energy: -134.067 Base-Backbone interact. energy: -0.437 local terms energy: -137.266392 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 4.682 (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: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -495.767368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.767368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.395466 (E_RNA) where: Base-Base interactions energy: -364.881 where: short stacking energy: -137.959 Base-Backbone interact. energy: 2.517 local terms energy: -135.031047 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -488.566289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.566289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.489173 (E_RNA) where: Base-Base interactions energy: -366.101 where: short stacking energy: -131.225 Base-Backbone interact. energy: 1.584 local terms energy: -124.981287 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -604.459472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.459472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.745556 (E_RNA) where: Base-Base interactions energy: -443.839 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.000 local terms energy: -160.906421 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -602.292808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.292808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.556300 (E_RNA) where: Base-Base interactions energy: -442.347 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.291 local terms energy: -159.918522 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -52.094 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: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -598.760527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.760527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.224533 (E_RNA) where: Base-Base interactions energy: -436.217 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.013 local terms energy: -162.994282 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -589.805008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.805008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.930208 (E_RNA) where: Base-Base interactions energy: -436.211 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.042 local terms energy: -153.677608 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -48.942 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: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -573.266045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.266045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.944648 (E_RNA) where: Base-Base interactions energy: -421.308 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.075 local terms energy: -152.561986 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -50.760 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: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -572.925043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.925043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.103765 (E_RNA) where: Base-Base interactions energy: -414.349 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.413 local terms energy: -158.341723 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -53.130 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -567.078074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.078074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.695715 (E_RNA) where: Base-Base interactions energy: -417.453 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.000 local terms energy: -150.242096 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -485.548651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.548651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.435138 (E_RNA) where: Base-Base interactions energy: -362.126 where: short stacking energy: -130.551 Base-Backbone interact. energy: -0.320 local terms energy: -126.989787 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -37.770 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: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -476.064931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.064931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.459364 (E_RNA) where: Base-Base interactions energy: -366.525 where: short stacking energy: -131.235 Base-Backbone interact. energy: 2.371 local terms energy: -114.305864 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -489.756476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.756476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.843971 (E_RNA) where: Base-Base interactions energy: -360.520 where: short stacking energy: -128.349 Base-Backbone interact. energy: 1.187 local terms energy: -135.511377 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -608.519715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.519715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.722701 (E_RNA) where: Base-Base interactions energy: -439.882 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.001 local terms energy: -168.839600 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -51.013 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: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -600.685079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.685079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.957754 (E_RNA) where: Base-Base interactions energy: -436.902 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.001 local terms energy: -164.053926 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -49.684 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: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -587.669294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.669294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.282528 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.239 local terms energy: -159.777138 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -48.667 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: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -585.085059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.085059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.642629 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.240 local terms energy: -154.907076 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -47.524 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: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -567.487590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.487590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.642805 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.001 local terms energy: -139.358395 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -575.627165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.627165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.157069 (E_RNA) where: Base-Base interactions energy: -420.150 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.001 local terms energy: -156.006195 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -562.689837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.689837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.347008 (E_RNA) where: Base-Base interactions energy: -411.960 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.250 local terms energy: -151.429856 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -492.121889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.121889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.343135 (E_RNA) where: Base-Base interactions energy: -370.787 where: short stacking energy: -137.296 Base-Backbone interact. energy: 1.404 local terms energy: -124.959639 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 2.221 (S_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: 416 Temperature: 1.300000 Total energy: -485.030001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.030001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.301947 (E_RNA) where: Base-Base interactions energy: -359.024 where: short stacking energy: -135.174 Base-Backbone interact. energy: 2.563 local terms energy: -131.840284 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -480.817162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.817162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.130823 (E_RNA) where: Base-Base interactions energy: -352.199 where: short stacking energy: -125.917 Base-Backbone interact. energy: -0.089 local terms energy: -131.843037 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 3.314 (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: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -605.498061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.498061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.559643 (E_RNA) where: Base-Base interactions energy: -445.911 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.282 local terms energy: -159.365975 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -48.488 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: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -602.921645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.921645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.128915 (E_RNA) where: Base-Base interactions energy: -446.877 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.001 local terms energy: -156.251474 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -51.067 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: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -590.236887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.236887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.386319 (E_RNA) where: Base-Base interactions energy: -438.478 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.157 local terms energy: -151.750682 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -48.907 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: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -584.323813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.323813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.902811 (E_RNA) where: Base-Base interactions energy: -435.181 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.002 local terms energy: -149.719746 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -577.629197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.629197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.714989 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.001 local terms energy: -149.026911 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -48.745 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: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -560.023248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.023248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.495176 (E_RNA) where: Base-Base interactions energy: -408.322 where: short stacking energy: -155.290 Base-Backbone interact. energy: -0.002 local terms energy: -152.195922 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -564.261033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.261033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.618038 (E_RNA) where: Base-Base interactions energy: -420.152 where: short stacking energy: -156.766 Base-Backbone interact. energy: 0.418 local terms energy: -145.883962 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -499.139713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.139713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.042201 (E_RNA) where: Base-Base interactions energy: -368.270 where: short stacking energy: -131.737 Base-Backbone interact. energy: 0.169 local terms energy: -131.940926 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -34.161 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: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -483.537577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.537577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.000157 (E_RNA) where: Base-Base interactions energy: -363.494 where: short stacking energy: -134.020 Base-Backbone interact. energy: 0.935 local terms energy: -122.441156 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -38.006 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: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -474.285820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.285820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.756275 (E_RNA) where: Base-Base interactions energy: -356.215 where: short stacking energy: -138.457 Base-Backbone interact. energy: -0.242 local terms energy: -124.298640 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 6.470 (S_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: -620.977517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.977517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.088175 (E_RNA) where: Base-Base interactions energy: -453.023 where: short stacking energy: -175.882 Base-Backbone interact. energy: -0.000 local terms energy: -168.065004 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -49.967 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: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -601.111354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.111354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.379233 (E_RNA) where: Base-Base interactions energy: -435.788 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.000 local terms energy: -165.590765 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -49.452 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -592.146401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.146401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.421873 (E_RNA) where: Base-Base interactions energy: -433.007 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.445 local terms energy: -158.969872 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -589.042755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.042755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.556151 (E_RNA) where: Base-Base interactions energy: -433.893 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.000 local terms energy: -155.662610 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -580.385526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.385526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.518046 (E_RNA) where: Base-Base interactions energy: -427.231 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.000 local terms energy: -153.287180 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.329 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: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -576.219801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.219801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.465964 (E_RNA) where: Base-Base interactions energy: -429.381 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.001 local terms energy: -147.084185 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -47.986 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: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -562.752341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.752341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.561313 (E_RNA) where: Base-Base interactions energy: -414.827 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.579 local terms energy: -149.156101 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -479.722219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.722219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.132730 (E_RNA) where: Base-Base interactions energy: -370.814 where: short stacking energy: -128.733 Base-Backbone interact. energy: 1.733 local terms energy: -114.051820 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -486.947884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.947884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.870747 (E_RNA) where: Base-Base interactions energy: -366.595 where: short stacking energy: -132.351 Base-Backbone interact. energy: 0.627 local terms energy: -123.902797 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -462.824161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.824161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.834120 (E_RNA) where: Base-Base interactions energy: -340.277 where: short stacking energy: -125.903 Base-Backbone interact. energy: -1.231 local terms energy: -124.326527 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 3.010 (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: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -606.154095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.154095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.291903 (E_RNA) where: Base-Base interactions energy: -448.900 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.000 local terms energy: -157.845124 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -604.556133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.556133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.061473 (E_RNA) where: Base-Base interactions energy: -441.202 where: short stacking energy: -169.083 Base-Backbone interact. energy: -0.001 local terms energy: -163.859017 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -51.492 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: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -589.517136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.517136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.923529 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.002 local terms energy: -157.800547 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -590.819293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.819293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.111404 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.009 local terms energy: -161.218961 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -573.841409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.841409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.683542 (E_RNA) where: Base-Base interactions energy: -424.723 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.001 local terms energy: -149.960364 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -572.620452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.620452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.946464 (E_RNA) where: Base-Base interactions energy: -423.536 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.002 local terms energy: -149.408779 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.283 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: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -566.491951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.491951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.693709 (E_RNA) where: Base-Base interactions energy: -420.483 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.004 local terms energy: -146.207068 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -490.644630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.644630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.133193 (E_RNA) where: Base-Base interactions energy: -378.018 where: short stacking energy: -135.306 Base-Backbone interact. energy: -0.008 local terms energy: -114.106492 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -9.909 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -489.940990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.940990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.827346 (E_RNA) where: Base-Base interactions energy: -367.166 where: short stacking energy: -137.768 Base-Backbone interact. energy: -0.231 local terms energy: -126.429542 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -35.453 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: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -467.909965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.909965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.601943 (E_RNA) where: Base-Base interactions energy: -360.881 where: short stacking energy: -131.990 Base-Backbone interact. energy: 0.576 local terms energy: -111.296401 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -616.823955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.823955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.895772 (E_RNA) where: Base-Base interactions energy: -440.395 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.001 local terms energy: -176.500088 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -602.809552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.809552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.929383 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.042 local terms energy: -159.950173 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -598.114859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.114859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.412726 (E_RNA) where: Base-Base interactions energy: -439.944 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.042 local terms energy: -158.427428 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -591.279356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.474822 (E_RNA) where: Base-Base interactions energy: -428.145 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.004 local terms energy: -163.618971 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -578.717578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.717578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.639687 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.158 local terms energy: -155.793604 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -569.555250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.555250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.687710 (E_RNA) where: Base-Base interactions energy: -433.136 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.001 local terms energy: -136.550662 where: bonds (distance) C4'-P energy: -8.512 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -47.745 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: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -564.412026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.412026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.945381 (E_RNA) where: Base-Base interactions energy: -426.439 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.042 local terms energy: -138.464838 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -45.206 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: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -496.167558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.167558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.026987 (E_RNA) where: Base-Base interactions energy: -372.458 where: short stacking energy: -136.121 Base-Backbone interact. energy: 0.715 local terms energy: -127.284208 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -482.122214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.122214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.212197 (E_RNA) where: Base-Base interactions energy: -365.887 where: short stacking energy: -129.599 Base-Backbone interact. energy: -1.517 local terms energy: -115.807841 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -469.495887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.495887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.472648 (E_RNA) where: Base-Base interactions energy: -345.165 where: short stacking energy: -128.598 Base-Backbone interact. energy: 0.606 local terms energy: -129.914376 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -613.027799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.027799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.339323 (E_RNA) where: Base-Base interactions energy: -446.943 where: short stacking energy: -175.389 Base-Backbone interact. energy: -0.000 local terms energy: -166.395404 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -608.154547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.154547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.433603 (E_RNA) where: Base-Base interactions energy: -440.435 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.001 local terms energy: -167.997025 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -594.337740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.337740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.553326 (E_RNA) where: Base-Base interactions energy: -437.604 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.003 local terms energy: -156.945500 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -574.009655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.009655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130679 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.001 local terms energy: -150.718761 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -50.994 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -573.655686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.655686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.071171 (E_RNA) where: Base-Base interactions energy: -420.311 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.002 local terms energy: -153.758830 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -566.671857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.671857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.565904 (E_RNA) where: Base-Base interactions energy: -426.839 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.002 local terms energy: -140.725176 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -567.235929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.235929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.556550 (E_RNA) where: Base-Base interactions energy: -411.534 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.001 local terms energy: -156.020883 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -47.722 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: 421 Temperature: 1.250000 Total energy: -501.079361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.079361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.402573 (E_RNA) where: Base-Base interactions energy: -378.137 where: short stacking energy: -135.872 Base-Backbone interact. energy: -0.792 local terms energy: -129.473506 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -477.493008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.493008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.218000 (E_RNA) where: Base-Base interactions energy: -357.189 where: short stacking energy: -121.691 Base-Backbone interact. energy: -0.659 local terms energy: -123.369249 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -469.975969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.975969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.245621 (E_RNA) where: Base-Base interactions energy: -356.799 where: short stacking energy: -135.268 Base-Backbone interact. energy: -0.133 local terms energy: -116.313428 where: bonds (distance) C4'-P energy: -9.197 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -605.912779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.912779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.990751 (E_RNA) where: Base-Base interactions energy: -441.648 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.007 local terms energy: -164.335864 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -600.243074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.243074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.311209 (E_RNA) where: Base-Base interactions energy: -431.967 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.585 local terms energy: -167.759289 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -52.562 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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -592.634852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.634852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.209388 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.001 local terms energy: -159.495899 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -48.628 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: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -577.561229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.561229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.795288 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.002 local terms energy: -152.006952 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -570.996536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.996536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.266872 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.156 local terms energy: -152.838087 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -552.272807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.272807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.833932 (E_RNA) where: Base-Base interactions energy: -415.152 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.002 local terms energy: -138.559794 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -502.790984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.790984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.287189 (E_RNA) where: Base-Base interactions energy: -381.001 where: short stacking energy: -130.291 Base-Backbone interact. energy: -0.425 local terms energy: -121.861144 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -35.777 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: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -556.084945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.084945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.626649 (E_RNA) where: Base-Base interactions energy: -408.207 where: short stacking energy: -144.591 Base-Backbone interact. energy: -0.002 local terms energy: -148.417783 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -488.306078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.306078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.674204 (E_RNA) where: Base-Base interactions energy: -359.766 where: short stacking energy: -128.354 Base-Backbone interact. energy: -0.175 local terms energy: -129.732746 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -480.079998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.079998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.328575 (E_RNA) where: Base-Base interactions energy: -373.900 where: short stacking energy: -133.147 Base-Backbone interact. energy: 3.766 local terms energy: -113.194657 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -610.712603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.712603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.852585 (E_RNA) where: Base-Base interactions energy: -441.397 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.000 local terms energy: -169.455119 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -598.702142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.702142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.158257 (E_RNA) where: Base-Base interactions energy: -433.219 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.001 local terms energy: -165.938231 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -591.055780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.055780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.280807 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -157.081 Base-Backbone interact. energy: -0.721 local terms energy: -164.002081 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -50.262 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: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -587.687172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.687172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.000447 (E_RNA) where: Base-Base interactions energy: -426.356 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.004 local terms energy: -161.733353 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -581.410256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.410256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.792720 (E_RNA) where: Base-Base interactions energy: -434.199 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.019 local terms energy: -147.575089 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -566.680635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.680635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.010457 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.003 local terms energy: -144.041038 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -508.707883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.707883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.099624 (E_RNA) where: Base-Base interactions energy: -376.664 where: short stacking energy: -125.020 Base-Backbone interact. energy: -0.602 local terms energy: -131.834251 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -548.671475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.671475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.336896 (E_RNA) where: Base-Base interactions energy: -397.283 where: short stacking energy: -154.415 Base-Backbone interact. energy: -0.043 local terms energy: -152.011002 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -478.493835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.493835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.596961 (E_RNA) where: Base-Base interactions energy: -363.744 where: short stacking energy: -136.118 Base-Backbone interact. energy: 0.706 local terms energy: -120.173181 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -480.233645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.233645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.976317 (E_RNA) where: Base-Base interactions energy: -364.958 where: short stacking energy: -133.436 Base-Backbone interact. energy: 0.999 local terms energy: -119.017330 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 2.743 (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: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -608.681221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.681221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.923457 (E_RNA) where: Base-Base interactions energy: -443.109 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.042 local terms energy: -165.772288 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -50.297 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: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -594.637422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.637422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.821768 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.157 local terms energy: -166.433318 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -49.131 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: 424 Temperature: 1.000000 Total energy: -597.191289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.191289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.365683 (E_RNA) where: Base-Base interactions energy: -437.365 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.001 local terms energy: -159.999277 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.010 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: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -585.765674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.765674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.071378 (E_RNA) where: Base-Base interactions energy: -421.436 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.001 local terms energy: -164.633704 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -48.972 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: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -585.828696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.828696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.288236 (E_RNA) where: Base-Base interactions energy: -425.355 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.156 local terms energy: -160.777037 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -576.929858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.929858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.089793 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.050 local terms energy: -157.636070 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -50.122 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: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -555.755266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.755266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.090913 (E_RNA) where: Base-Base interactions energy: -416.450 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.002 local terms energy: -141.705106 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -481.845538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.845538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.295062 (E_RNA) where: Base-Base interactions energy: -356.293 where: short stacking energy: -134.483 Base-Backbone interact. energy: 1.854 local terms energy: -128.856199 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -478.005545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.005545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.931202 (E_RNA) where: Base-Base interactions energy: -347.268 where: short stacking energy: -125.210 Base-Backbone interact. energy: 1.988 local terms energy: -134.651349 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -36.903 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: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -450.403035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.403035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.687564 (E_RNA) where: Base-Base interactions energy: -333.249 where: short stacking energy: -119.789 Base-Backbone interact. energy: -0.145 local terms energy: -122.293342 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 5.285 (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: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -610.294065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.294065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.602666 (E_RNA) where: Base-Base interactions energy: -451.073 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.005 local terms energy: -159.524613 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -602.625598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.625598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.145260 (E_RNA) where: Base-Base interactions energy: -437.790 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.243 local terms energy: -165.112305 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -596.732490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.732490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.829685 (E_RNA) where: Base-Base interactions energy: -436.457 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.001 local terms energy: -160.371860 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -589.275653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.275653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.721762 (E_RNA) where: Base-Base interactions energy: -427.611 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.002 local terms energy: -162.108160 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -49.205 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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -581.217912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.217912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.480035 (E_RNA) where: Base-Base interactions energy: -437.375 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.041 local terms energy: -144.063854 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -47.068 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: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -564.622158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.622158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.063189 (E_RNA) where: Base-Base interactions energy: -419.761 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.446 local terms energy: -144.855893 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -571.842382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.842382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.903125 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.002 local terms energy: -153.820672 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -46.837 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: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -471.502856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.502856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.798781 (E_RNA) where: Base-Base interactions energy: -342.784 where: short stacking energy: -120.513 Base-Backbone interact. energy: -0.306 local terms energy: -131.708418 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -468.816471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.816471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.753366 (E_RNA) where: Base-Base interactions energy: -345.680 where: short stacking energy: -130.550 Base-Backbone interact. energy: 0.356 local terms energy: -126.429374 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -441.010170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.010170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.579553 (E_RNA) where: Base-Base interactions energy: -334.207 where: short stacking energy: -113.652 Base-Backbone interact. energy: -0.663 local terms energy: -108.709657 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -605.913166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.913166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.272064 (E_RNA) where: Base-Base interactions energy: -440.199 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.002 local terms energy: -166.940371 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -604.897226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.897226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.937366 (E_RNA) where: Base-Base interactions energy: -445.538 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.001 local terms energy: -159.398965 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -51.749 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: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -601.033920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.033920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.464194 (E_RNA) where: Base-Base interactions energy: -442.411 where: short stacking energy: -173.987 Base-Backbone interact. energy: -0.001 local terms energy: -159.051426 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -584.434888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.434888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.842533 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.000 local terms energy: -150.096480 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -49.428 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: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -574.996947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.996947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.222448 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.002 local terms energy: -150.335168 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -573.984724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.984724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.201165 (E_RNA) where: Base-Base interactions energy: -421.406 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.000 local terms energy: -152.794398 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -51.309 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: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -552.360590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.360590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.578582 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.001 local terms energy: -140.659787 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -471.591536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.591536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.997206 (E_RNA) where: Base-Base interactions energy: -349.935 where: short stacking energy: -128.096 Base-Backbone interact. energy: -0.361 local terms energy: -126.701117 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -488.295478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.295478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.710244 (E_RNA) where: Base-Base interactions energy: -358.552 where: short stacking energy: -133.791 Base-Backbone interact. energy: 0.447 local terms energy: -134.605257 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -460.357340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.357340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.842237 (E_RNA) where: Base-Base interactions energy: -339.204 where: short stacking energy: -118.152 Base-Backbone interact. energy: 1.624 local terms energy: -126.261495 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -605.815568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.815568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.142472 (E_RNA) where: Base-Base interactions energy: -449.019 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.000 local terms energy: -157.483079 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -601.753831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.753831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.065570 (E_RNA) where: Base-Base interactions energy: -442.523 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.001 local terms energy: -159.541741 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -599.864942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.864942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.964711 (E_RNA) where: Base-Base interactions energy: -442.310 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.005 local terms energy: -159.862644 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -590.489771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.489771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.907901 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.124 local terms energy: -157.267839 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -575.206357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.206357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.382425 (E_RNA) where: Base-Base interactions energy: -416.027 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.001 local terms energy: -160.074921 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -574.485363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.485363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.239831 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.001 local terms energy: -141.719153 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -48.379 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: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -553.835525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.835525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.392005 (E_RNA) where: Base-Base interactions energy: -414.552 where: short stacking energy: -159.773 Base-Backbone interact. energy: -0.012 local terms energy: -139.827876 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -47.554 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: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -498.956783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.956783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.833750 (E_RNA) where: Base-Base interactions energy: -376.079 where: short stacking energy: -140.339 Base-Backbone interact. energy: 2.804 local terms energy: -129.558934 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -38.226 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: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -482.138083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.138083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.486388 (E_RNA) where: Base-Base interactions energy: -365.196 where: short stacking energy: -124.383 Base-Backbone interact. energy: 0.549 local terms energy: -121.839287 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 4.348 (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: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -457.275639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.275639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.210486 (E_RNA) where: Base-Base interactions energy: -345.700 where: short stacking energy: -125.277 Base-Backbone interact. energy: -0.835 local terms energy: -114.675763 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -607.285085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.285085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.451578 (E_RNA) where: Base-Base interactions energy: -437.778 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.001 local terms energy: -169.672418 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -607.162117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.162117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.454680 (E_RNA) where: Base-Base interactions energy: -444.493 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.014 local terms energy: -162.947272 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -51.980 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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -599.790020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.790020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.979013 (E_RNA) where: Base-Base interactions energy: -436.151 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.004 local terms energy: -165.223043 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -587.718038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.718038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.986709 (E_RNA) where: Base-Base interactions energy: -433.099 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.217 local terms energy: -154.670840 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -49.070 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: 428 Temperature: 1.100000 Total energy: -577.739576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.739576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.927176 (E_RNA) where: Base-Base interactions energy: -418.369 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.665 local terms energy: -159.030782 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -585.099186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.099186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.472168 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.004 local terms energy: -155.655440 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -50.830 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: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -543.810793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.810793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.257192 (E_RNA) where: Base-Base interactions energy: -404.658 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.309 local terms energy: -140.654909 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -492.020314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.020314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.879986 (E_RNA) where: Base-Base interactions energy: -367.194 where: short stacking energy: -138.632 Base-Backbone interact. energy: 0.957 local terms energy: -126.643026 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -484.104077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.104077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.316700 (E_RNA) where: Base-Base interactions energy: -353.576 where: short stacking energy: -128.725 Base-Backbone interact. energy: -0.054 local terms energy: -136.686182 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -454.611820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.611820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.226542 (E_RNA) where: Base-Base interactions energy: -341.644 where: short stacking energy: -128.857 Base-Backbone interact. energy: 0.255 local terms energy: -116.837677 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 3.615 (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: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -611.750977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.750977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.962363 (E_RNA) where: Base-Base interactions energy: -448.355 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.001 local terms energy: -163.606228 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -50.581 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: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -595.761678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.761678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.354170 (E_RNA) where: Base-Base interactions energy: -437.769 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.001 local terms energy: -158.583929 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -591.699259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.699259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.789578 (E_RNA) where: Base-Base interactions energy: -439.599 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.314 local terms energy: -151.876980 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -49.583 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: 429 Temperature: 1.050000 Total energy: -580.459267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.459267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011155 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.384 local terms energy: -157.216347 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -582.411782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.411782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.945467 (E_RNA) where: Base-Base interactions energy: -428.557 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.002 local terms energy: -154.386654 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -569.136086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.136086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.785327 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.002 local terms energy: -144.797099 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -567.876418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.876418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.288445 (E_RNA) where: Base-Base interactions energy: -414.109 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.125 local terms energy: -154.053756 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -509.791138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.791138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.211303 (E_RNA) where: Base-Base interactions energy: -380.707 where: short stacking energy: -135.405 Base-Backbone interact. energy: -0.076 local terms energy: -129.427534 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -39.455 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: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -452.328071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.328071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.101474 (E_RNA) where: Base-Base interactions energy: -327.982 where: short stacking energy: -122.274 Base-Backbone interact. energy: 1.134 local terms energy: -137.878270 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -460.338363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.338363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.818152 (E_RNA) where: Base-Base interactions energy: -352.780 where: short stacking energy: -116.343 Base-Backbone interact. energy: -0.473 local terms energy: -110.564899 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -609.171236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.171236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.370350 (E_RNA) where: Base-Base interactions energy: -445.225 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.004 local terms energy: -164.141161 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -596.960437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.960437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.181415 (E_RNA) where: Base-Base interactions energy: -438.547 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.003 local terms energy: -158.981390 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -593.036320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.036320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.128050 (E_RNA) where: Base-Base interactions energy: -440.302 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.322 local terms energy: -152.504008 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -48.417 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: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -591.750494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.750494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.981384 (E_RNA) where: Base-Base interactions energy: -433.702 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.047 local terms energy: -158.908543 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -574.586734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.586734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.924959 (E_RNA) where: Base-Base interactions energy: -424.060 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.000 local terms energy: -150.898403 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -570.740603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.740603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.982011 (E_RNA) where: Base-Base interactions energy: -422.144 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.087 local terms energy: -148.751566 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -507.451195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.451195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.451546 (E_RNA) where: Base-Base interactions energy: -385.926 where: short stacking energy: -138.634 Base-Backbone interact. energy: 0.663 local terms energy: -128.188800 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -549.546987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.546987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.672883 (E_RNA) where: Base-Base interactions energy: -409.332 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.004 local terms energy: -141.337763 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -45.100 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: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -485.040465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.040465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.725605 (E_RNA) where: Base-Base interactions energy: -370.888 where: short stacking energy: -131.639 Base-Backbone interact. energy: 6.980 local terms energy: -122.817630 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -450.262471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.262471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.682627 (E_RNA) where: Base-Base interactions energy: -340.952 where: short stacking energy: -119.208 Base-Backbone interact. energy: 0.812 local terms energy: -117.542186 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -601.568223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.568223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.768561 (E_RNA) where: Base-Base interactions energy: -438.274 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.001 local terms energy: -163.493241 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -601.932543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.932543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.338527 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.321 local terms energy: -165.439402 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -593.233167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.233167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.407573 (E_RNA) where: Base-Base interactions energy: -431.376 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.003 local terms energy: -162.028270 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -51.784 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: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -596.126533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.126533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.509744 (E_RNA) where: Base-Base interactions energy: -433.779 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.001 local terms energy: -162.730117 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -574.090772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.090772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.494136 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.158 local terms energy: -155.029767 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -579.404520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.404520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.518409 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.000 local terms energy: -146.273544 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -528.160125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.160125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.594884 (E_RNA) where: Base-Base interactions energy: -399.121 where: short stacking energy: -145.875 Base-Backbone interact. energy: -0.462 local terms energy: -130.011957 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -489.764190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.764190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.399182 (E_RNA) where: Base-Base interactions energy: -365.343 where: short stacking energy: -136.209 Base-Backbone interact. energy: -0.316 local terms energy: -125.739991 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -35.940 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: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -544.616043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.616043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.244097 (E_RNA) where: Base-Base interactions energy: -394.409 where: short stacking energy: -148.424 Base-Backbone interact. energy: -0.005 local terms energy: -150.830106 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -45.276 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: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -464.344475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.344475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.787679 (E_RNA) where: Base-Base interactions energy: -348.909 where: short stacking energy: -130.639 Base-Backbone interact. energy: -0.804 local terms energy: -117.074794 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -601.325253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.325253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.407222 (E_RNA) where: Base-Base interactions energy: -438.955 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.000 local terms energy: -162.452253 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -604.044086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.044086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.235819 (E_RNA) where: Base-Base interactions energy: -439.756 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.156 local terms energy: -164.323233 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -52.315 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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -593.556168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.556168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.875443 (E_RNA) where: Base-Base interactions energy: -432.363 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.004 local terms energy: -161.508355 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -600.085996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.085996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.290890 (E_RNA) where: Base-Base interactions energy: -445.946 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.413 local terms energy: -153.931350 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.457 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: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -588.937826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.937826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.037081 (E_RNA) where: Base-Base interactions energy: -446.200 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.001 local terms energy: -142.836496 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -572.393477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.393477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.969041 (E_RNA) where: Base-Base interactions energy: -424.744 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.000 local terms energy: -148.494825 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -517.365936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.365936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.186750 (E_RNA) where: Base-Base interactions energy: -376.569 where: short stacking energy: -138.605 Base-Backbone interact. energy: -1.314 local terms energy: -144.304471 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -493.656947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.656947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.851584 (E_RNA) where: Base-Base interactions energy: -358.860 where: short stacking energy: -126.049 Base-Backbone interact. energy: -0.544 local terms energy: -135.447610 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -35.219 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: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -555.069234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.069234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.312323 (E_RNA) where: Base-Base interactions energy: -405.148 where: short stacking energy: -150.068 Base-Backbone interact. energy: -0.003 local terms energy: -150.161269 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -46.492 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: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -489.519195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.519195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.898997 (E_RNA) where: Base-Base interactions energy: -367.911 where: short stacking energy: -132.725 Base-Backbone interact. energy: 0.117 local terms energy: -123.104963 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -35.242 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: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -608.494015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.494015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.721540 (E_RNA) where: Base-Base interactions energy: -445.594 where: short stacking energy: -174.259 Base-Backbone interact. energy: -0.003 local terms energy: -163.124802 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -52.013 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: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -600.395754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.395754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.574489 (E_RNA) where: Base-Base interactions energy: -440.584 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.339 local terms energy: -159.651766 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -48.261 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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -592.527377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.527377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.711268 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.001 local terms energy: -157.826281 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -593.166879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.166879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.712844 (E_RNA) where: Base-Base interactions energy: -427.179 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.002 local terms energy: -167.446522 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.546 (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: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -585.327133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.327133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.946082 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.001 local terms energy: -157.393108 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -567.230427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.230427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.966471 (E_RNA) where: Base-Base interactions energy: -418.300 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.001 local terms energy: -152.683554 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -505.632232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.632232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.502258 (E_RNA) where: Base-Base interactions energy: -368.317 where: short stacking energy: -141.086 Base-Backbone interact. energy: -1.093 local terms energy: -140.092340 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 3.870 (S_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: 433 Temperature: 1.250000 Total energy: -557.042547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.042547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.355769 (E_RNA) where: Base-Base interactions energy: -401.527 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.005 local terms energy: -155.823946 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -47.847 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: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -488.664822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.664822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.004375 (E_RNA) where: Base-Base interactions energy: -360.666 where: short stacking energy: -133.723 Base-Backbone interact. energy: 1.861 local terms energy: -131.200118 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 1.340 (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: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -482.189350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.189350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.796136 (E_RNA) where: Base-Base interactions energy: -362.439 where: short stacking energy: -133.941 Base-Backbone interact. energy: 1.838 local terms energy: -125.194730 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -606.232374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.232374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.351583 (E_RNA) where: Base-Base interactions energy: -449.600 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.001 local terms energy: -156.750594 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -598.497127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.497127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.702061 (E_RNA) where: Base-Base interactions energy: -439.229 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.130 local terms energy: -159.343759 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -600.666246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.666246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.272867 (E_RNA) where: Base-Base interactions energy: -442.058 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.001 local terms energy: -159.213584 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -582.581460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.581460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.062809 (E_RNA) where: Base-Base interactions energy: -432.310 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.241 local terms energy: -150.512305 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -589.995000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.995000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.279909 (E_RNA) where: Base-Base interactions energy: -441.387 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.082 local terms energy: -148.810918 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -569.315285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.315285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.738315 (E_RNA) where: Base-Base interactions energy: -420.680 where: short stacking energy: -152.934 Base-Backbone interact. energy: -0.010 local terms energy: -149.048000 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -568.085270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.085270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.582342 (E_RNA) where: Base-Base interactions energy: -415.981 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.001 local terms energy: -153.887756 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -499.553460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.553460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.244502 (E_RNA) where: Base-Base interactions energy: -371.191 where: short stacking energy: -132.543 Base-Backbone interact. energy: -0.635 local terms energy: -132.418826 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -468.501643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.501643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.893632 (E_RNA) where: Base-Base interactions energy: -353.783 where: short stacking energy: -136.354 Base-Backbone interact. energy: 0.379 local terms energy: -121.489341 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 6.392 (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: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -453.886409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.886409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.568658 (E_RNA) where: Base-Base interactions energy: -339.583 where: short stacking energy: -122.024 Base-Backbone interact. energy: 0.514 local terms energy: -117.499896 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -600.682165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.682165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.877863 (E_RNA) where: Base-Base interactions energy: -443.121 where: short stacking energy: -170.964 Base-Backbone interact. energy: -0.002 local terms energy: -157.754669 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -602.257081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.257081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.499660 (E_RNA) where: Base-Base interactions energy: -441.812 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.004 local terms energy: -160.683230 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.703 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: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -594.439544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.439544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.654963 (E_RNA) where: Base-Base interactions energy: -438.894 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.001 local terms energy: -155.759518 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -593.944111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.944111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.043932 (E_RNA) where: Base-Base interactions energy: -441.613 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.005 local terms energy: -152.425541 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -583.239676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.239676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.474177 (E_RNA) where: Base-Base interactions energy: -431.086 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.004 local terms energy: -152.384242 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -576.509795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.509795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.839199 (E_RNA) where: Base-Base interactions energy: -422.402 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.021 local terms energy: -155.348101 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -562.438987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.438987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.125298 (E_RNA) where: Base-Base interactions energy: -418.162 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.001 local terms energy: -145.138986 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -509.100946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.100946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.595684 (E_RNA) where: Base-Base interactions energy: -373.880 where: short stacking energy: -133.324 Base-Backbone interact. energy: -0.271 local terms energy: -137.445432 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -513.764853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.764853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.281764 (E_RNA) where: Base-Base interactions energy: -393.599 where: short stacking energy: -143.743 Base-Backbone interact. energy: 4.417 local terms energy: -127.099933 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -447.117172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.117172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.939111 (E_RNA) where: Base-Base interactions energy: -339.041 where: short stacking energy: -127.487 Base-Backbone interact. energy: -0.281 local terms energy: -111.617362 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 3.822 (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: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -611.363472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.363472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.685343 (E_RNA) where: Base-Base interactions energy: -442.507 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.139 local terms energy: -169.720677 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -604.161197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.161197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.224791 (E_RNA) where: Base-Base interactions energy: -438.956 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.286 local terms energy: -164.982976 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -600.771016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.771016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.100285 (E_RNA) where: Base-Base interactions energy: -434.260 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.000 local terms energy: -166.839873 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -50.832 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: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -574.738430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.738430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.013291 (E_RNA) where: Base-Base interactions energy: -427.975 where: short stacking energy: -155.913 Base-Backbone interact. energy: -0.003 local terms energy: -147.034650 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -46.964 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: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -582.634286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.634286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.823186 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -157.409 Base-Backbone interact. energy: -0.001 local terms energy: -157.184054 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -50.363 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: 436 Temperature: 1.150000 Total energy: -582.905028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.905028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.253706 (E_RNA) where: Base-Base interactions energy: -420.021 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.022 local terms energy: -165.055650 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -560.822180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.822180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.538156 (E_RNA) where: Base-Base interactions energy: -415.635 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.042 local terms energy: -145.860709 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -49.060 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: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -507.750872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.750872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.617069 (E_RNA) where: Base-Base interactions energy: -383.779 where: short stacking energy: -135.717 Base-Backbone interact. energy: -0.934 local terms energy: -126.904271 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -468.917905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.917905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.435865 (E_RNA) where: Base-Base interactions energy: -359.631 where: short stacking energy: -130.247 Base-Backbone interact. energy: -0.259 local terms energy: -110.545901 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -491.281250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.281250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.338578 (E_RNA) where: Base-Base interactions energy: -371.472 where: short stacking energy: -131.623 Base-Backbone interact. energy: -0.275 local terms energy: -124.591213 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -610.217693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.217693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.606882 (E_RNA) where: Base-Base interactions energy: -440.904 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.217 local terms energy: -170.631037 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -610.944594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.944594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.236005 (E_RNA) where: Base-Base interactions energy: -445.408 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.000 local terms energy: -165.828176 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -24.984 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -588.313415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.313415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.455461 (E_RNA) where: Base-Base interactions energy: -434.195 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.001 local terms energy: -154.259854 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -48.655 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: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -594.137644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.137644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.442460 (E_RNA) where: Base-Base interactions energy: -435.882 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.279 local terms energy: -158.281222 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -579.131512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.131512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.452871 (E_RNA) where: Base-Base interactions energy: -434.193 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.001 local terms energy: -145.258574 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -49.850 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: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -578.310303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.310303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.440261 (E_RNA) where: Base-Base interactions energy: -419.639 where: short stacking energy: -156.785 Base-Backbone interact. energy: -0.125 local terms energy: -158.833775 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -568.960171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.960171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.340260 (E_RNA) where: Base-Base interactions energy: -420.243 where: short stacking energy: -161.741 Base-Backbone interact. energy: 0.301 local terms energy: -149.398379 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -505.373759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.373759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.842504 (E_RNA) where: Base-Base interactions energy: -366.782 where: short stacking energy: -138.242 Base-Backbone interact. energy: 1.159 local terms energy: -143.219103 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 3.469 (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: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -457.194718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.194718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.842529 (E_RNA) where: Base-Base interactions energy: -334.592 where: short stacking energy: -120.278 Base-Backbone interact. energy: 0.978 local terms energy: -137.228627 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 13.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -480.211449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.211449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.142542 (E_RNA) where: Base-Base interactions energy: -365.420 where: short stacking energy: -133.929 Base-Backbone interact. energy: -1.667 local terms energy: -114.055153 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -601.293322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.293322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.395600 (E_RNA) where: Base-Base interactions energy: -427.510 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.214 local terms energy: -173.672378 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -604.177726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.177726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.829876 (E_RNA) where: Base-Base interactions energy: -442.578 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.041 local terms energy: -162.210467 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -48.866 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: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -582.998453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.998453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.236682 (E_RNA) where: Base-Base interactions energy: -436.928 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.018 local terms energy: -146.291294 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -582.251324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.251324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.453740 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.002 local terms energy: -148.763589 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -577.423413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.423413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.728477 (E_RNA) where: Base-Base interactions energy: -430.904 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.006 local terms energy: -146.842064 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -568.012346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.012346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.575509 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.239 local terms energy: -142.051528 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -560.394813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.394813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.841382 (E_RNA) where: Base-Base interactions energy: -408.549 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.019 local terms energy: -152.273404 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -515.796118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.796118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.884440 (E_RNA) where: Base-Base interactions energy: -395.271 where: short stacking energy: -138.180 Base-Backbone interact. energy: -0.307 local terms energy: -123.306392 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -34.166 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: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -487.440657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.440657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.401658 (E_RNA) where: Base-Base interactions energy: -370.315 where: short stacking energy: -129.448 Base-Backbone interact. energy: 4.472 local terms energy: -122.558777 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -37.287 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: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -484.598510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.598510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.199295 (E_RNA) where: Base-Base interactions energy: -372.065 where: short stacking energy: -140.974 Base-Backbone interact. energy: -0.180 local terms energy: -113.954292 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -609.732435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.732435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.931261 (E_RNA) where: Base-Base interactions energy: -450.116 where: short stacking energy: -178.015 Base-Backbone interact. energy: -0.047 local terms energy: -160.557809 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -601.397548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.397548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.453269 (E_RNA) where: Base-Base interactions energy: -432.892 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.031 local terms energy: -168.530221 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -573.595032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.595032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.979223 (E_RNA) where: Base-Base interactions energy: -424.627 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.290 local terms energy: -149.062436 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -597.513431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.513431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.831372 (E_RNA) where: Base-Base interactions energy: -436.406 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.125 local terms energy: -162.399638 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -570.576077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.576077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.824727 (E_RNA) where: Base-Base interactions energy: -419.405 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.001 local terms energy: -151.418267 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -568.806272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.806272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.057203 (E_RNA) where: Base-Base interactions energy: -422.261 where: short stacking energy: -161.289 Base-Backbone interact. energy: 0.660 local terms energy: -147.456676 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -552.266616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.266616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.709865 (E_RNA) where: Base-Base interactions energy: -411.284 where: short stacking energy: -146.842 Base-Backbone interact. energy: -0.004 local terms energy: -141.421828 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -491.110634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.110634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.047253 (E_RNA) where: Base-Base interactions energy: -368.742 where: short stacking energy: -139.404 Base-Backbone interact. energy: -0.855 local terms energy: -123.449962 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -491.303717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.303717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.793861 (E_RNA) where: Base-Base interactions energy: -378.836 where: short stacking energy: -131.557 Base-Backbone interact. energy: 1.385 local terms energy: -114.343163 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -37.904 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: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -484.392408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.392408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.740600 (E_RNA) where: Base-Base interactions energy: -365.136 where: short stacking energy: -131.833 Base-Backbone interact. energy: 0.850 local terms energy: -121.454795 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -610.457874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.457874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.612657 (E_RNA) where: Base-Base interactions energy: -440.454 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.159 local terms energy: -170.369582 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.155 (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: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -595.331363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.331363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.670195 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.212 local terms energy: -165.840816 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -587.718293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.718293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.960027 (E_RNA) where: Base-Base interactions energy: -432.945 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.213 local terms energy: -157.351776 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.549 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -579.788244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.788244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.899867 (E_RNA) where: Base-Base interactions energy: -429.905 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.290 local terms energy: -149.705028 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -589.952497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.952497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.255413 (E_RNA) where: Base-Base interactions energy: -433.144 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.001 local terms energy: -157.110459 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -571.082520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.082520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.371896 (E_RNA) where: Base-Base interactions energy: -422.435 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.125 local terms energy: -149.868763 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -555.826507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.826507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.265352 (E_RNA) where: Base-Base interactions energy: -408.532 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.058 local terms energy: -149.963230 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -488.760419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.760419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.849843 (E_RNA) where: Base-Base interactions energy: -375.486 where: short stacking energy: -128.187 Base-Backbone interact. energy: 0.105 local terms energy: -114.468940 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -33.443 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: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -509.971752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.971752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.796684 (E_RNA) where: Base-Base interactions energy: -390.064 where: short stacking energy: -140.672 Base-Backbone interact. energy: -1.223 local terms energy: -119.509139 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -37.627 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: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -495.098247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.098247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.541157 (E_RNA) where: Base-Base interactions energy: -373.586 where: short stacking energy: -141.498 Base-Backbone interact. energy: -0.843 local terms energy: -126.112389 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 5.443 (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: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -602.824449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.824449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.226613 (E_RNA) where: Base-Base interactions energy: -446.516 where: short stacking energy: -173.542 Base-Backbone interact. energy: -0.002 local terms energy: -156.975872 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -597.426048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.426048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.801389 (E_RNA) where: Base-Base interactions energy: -432.861 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.003 local terms energy: -164.937687 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -587.275856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.275856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.675843 (E_RNA) where: Base-Base interactions energy: -437.390 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.009 local terms energy: -150.276975 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -584.774672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.774672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.064218 (E_RNA) where: Base-Base interactions energy: -425.813 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.003 local terms energy: -159.248613 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -573.135383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.135383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.659234 (E_RNA) where: Base-Base interactions energy: -419.197 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.238 local terms energy: -154.224063 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -49.025 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: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -566.062080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.062080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.424234 (E_RNA) where: Base-Base interactions energy: -403.373 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.245 local terms energy: -162.819360 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -557.580547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.580547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.714747 (E_RNA) where: Base-Base interactions energy: -412.147 where: short stacking energy: -154.856 Base-Backbone interact. energy: 0.090 local terms energy: -148.629610 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -493.318368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.318368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.528379 (E_RNA) where: Base-Base interactions energy: -359.292 where: short stacking energy: -133.227 Base-Backbone interact. energy: 0.491 local terms energy: -136.727491 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -476.622127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.622127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.421998 (E_RNA) where: Base-Base interactions energy: -354.749 where: short stacking energy: -128.487 Base-Backbone interact. energy: 2.490 local terms energy: -126.162765 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -469.812405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.812405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.028643 (E_RNA) where: Base-Base interactions energy: -358.866 where: short stacking energy: -130.048 Base-Backbone interact. energy: 0.366 local terms energy: -119.528703 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 8.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -602.556575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.556575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.949333 (E_RNA) where: Base-Base interactions energy: -439.170 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.002 local terms energy: -163.777834 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -52.081 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: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -604.027125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.027125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.246336 (E_RNA) where: Base-Base interactions energy: -437.285 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.004 local terms energy: -166.957490 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -591.903419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.903419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.182311 (E_RNA) where: Base-Base interactions energy: -433.944 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.574 local terms energy: -157.663597 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -50.478 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: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -582.044910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.044910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.226663 (E_RNA) where: Base-Base interactions energy: -428.798 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.003 local terms energy: -153.426011 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -50.249 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: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -574.026283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.026283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.566927 (E_RNA) where: Base-Base interactions energy: -419.544 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.238 local terms energy: -154.784273 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -568.986378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.986378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.194942 (E_RNA) where: Base-Base interactions energy: -417.982 where: short stacking energy: -153.964 Base-Backbone interact. energy: -0.215 local terms energy: -151.556983 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -567.339318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.339318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.972570 (E_RNA) where: Base-Base interactions energy: -421.303 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.004 local terms energy: -150.192736 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -508.408371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.408371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.883560 (E_RNA) where: Base-Base interactions energy: -383.346 where: short stacking energy: -138.405 Base-Backbone interact. energy: -0.881 local terms energy: -124.656700 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -37.510 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: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -472.911774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.911774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.270886 (E_RNA) where: Base-Base interactions energy: -356.851 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.264 local terms energy: -117.155636 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -462.504009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.504009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.120127 (E_RNA) where: Base-Base interactions energy: -339.043 where: short stacking energy: -125.246 Base-Backbone interact. energy: -0.259 local terms energy: -126.818772 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -601.488797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.488797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.727471 (E_RNA) where: Base-Base interactions energy: -442.367 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.239 local terms energy: -159.121773 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -593.876931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.876931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.039242 (E_RNA) where: Base-Base interactions energy: -442.371 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.122 local terms energy: -151.545667 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -595.331119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.331119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.688057 (E_RNA) where: Base-Base interactions energy: -431.013 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.000 local terms energy: -164.674516 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -585.420350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.420350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.496612 (E_RNA) where: Base-Base interactions energy: -430.712 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.290 local terms energy: -154.494207 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -572.996267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.996267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.299568 (E_RNA) where: Base-Base interactions energy: -434.178 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.168 local terms energy: -138.953609 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -560.510238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.510238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.092505 (E_RNA) where: Base-Base interactions energy: -414.365 where: short stacking energy: -153.675 Base-Backbone interact. energy: -0.240 local terms energy: -146.488093 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -545.735016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.735016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.512641 (E_RNA) where: Base-Base interactions energy: -406.720 where: short stacking energy: -142.003 Base-Backbone interact. energy: 5.022 local terms energy: -145.941954 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -497.122187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.122187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.742396 (E_RNA) where: Base-Base interactions energy: -373.721 where: short stacking energy: -136.725 Base-Backbone interact. energy: 0.663 local terms energy: -127.684446 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -487.972299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.972299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.533306 (E_RNA) where: Base-Base interactions energy: -368.494 where: short stacking energy: -135.114 Base-Backbone interact. energy: -0.365 local terms energy: -120.673608 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -37.199 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: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -454.566849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.566849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.518833 (E_RNA) where: Base-Base interactions energy: -336.521 where: short stacking energy: -120.361 Base-Backbone interact. energy: -0.055 local terms energy: -120.132373 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -604.923670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.923670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.171453 (E_RNA) where: Base-Base interactions energy: -433.356 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.423 local terms energy: -171.392850 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -51.014 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: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -601.063215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.063215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.196158 (E_RNA) where: Base-Base interactions energy: -441.222 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.282 local terms energy: -159.692667 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -587.512765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.512765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.845202 (E_RNA) where: Base-Base interactions energy: -427.097 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.042 local terms energy: -160.706635 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -580.380321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.380321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.608209 (E_RNA) where: Base-Base interactions energy: -430.730 where: short stacking energy: -167.568 Base-Backbone interact. energy: 0.218 local terms energy: -150.096636 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -559.276318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.276318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.752271 (E_RNA) where: Base-Base interactions energy: -410.224 where: short stacking energy: -148.811 Base-Backbone interact. energy: -0.001 local terms energy: -149.562662 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.476 (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: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -577.222607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.222607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.657132 (E_RNA) where: Base-Base interactions energy: -426.741 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.305 local terms energy: -150.611336 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -516.445479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.445479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.197077 (E_RNA) where: Base-Base interactions energy: -393.600 where: short stacking energy: -137.463 Base-Backbone interact. energy: 2.356 local terms energy: -130.953644 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -545.263402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.263402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.690477 (E_RNA) where: Base-Base interactions energy: -407.942 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.014 local terms energy: -140.835415 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -488.222946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.222946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.429598 (E_RNA) where: Base-Base interactions energy: -371.478 where: short stacking energy: -135.261 Base-Backbone interact. energy: 1.298 local terms energy: -121.249297 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -459.180258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.180258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.588780 (E_RNA) where: Base-Base interactions energy: -340.438 where: short stacking energy: -122.840 Base-Backbone interact. energy: -0.006 local terms energy: -125.441588 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 6.409 (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: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -610.259617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.259617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.424100 (E_RNA) where: Base-Base interactions energy: -440.929 where: short stacking energy: -167.046 Base-Backbone interact. energy: -0.403 local terms energy: -169.092167 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -52.442 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: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -599.863415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.863415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.149396 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.001 local terms energy: -163.055731 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -597.116089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.116089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.366623 (E_RNA) where: Base-Base interactions energy: -442.580 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.125 local terms energy: -156.056478 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -580.682264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.682264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.867931 (E_RNA) where: Base-Base interactions energy: -428.031 where: short stacking energy: -159.701 Base-Backbone interact. energy: -0.015 local terms energy: -152.822017 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -569.209937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.209937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.653411 (E_RNA) where: Base-Base interactions energy: -431.760 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.005 local terms energy: -137.887896 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -569.927539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.927539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.428588 (E_RNA) where: Base-Base interactions energy: -418.155 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.124 local terms energy: -152.150320 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -515.679000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.679000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.882126 (E_RNA) where: Base-Base interactions energy: -387.802 where: short stacking energy: -142.845 Base-Backbone interact. energy: -0.717 local terms energy: -130.363016 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 3.203 (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: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -496.333656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.333656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.348680 (E_RNA) where: Base-Base interactions energy: -365.903 where: short stacking energy: -133.635 Base-Backbone interact. energy: 0.921 local terms energy: -132.366776 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -530.198990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.198990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.651993 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.650 local terms energy: -124.940513 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -488.343162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.343162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.392650 (E_RNA) where: Base-Base interactions energy: -366.159 where: short stacking energy: -128.458 Base-Backbone interact. energy: -0.226 local terms energy: -124.007520 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -607.845774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.845774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.991316 (E_RNA) where: Base-Base interactions energy: -449.307 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.042 local terms energy: -158.643046 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -605.477387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.477387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.040510 (E_RNA) where: Base-Base interactions energy: -432.294 where: short stacking energy: -164.171 Base-Backbone interact. energy: 0.312 local terms energy: -174.058272 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -51.553 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: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -600.097540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.097540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253057 (E_RNA) where: Base-Base interactions energy: -443.743 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.001 local terms energy: -156.761372 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -579.240308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.240308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.556341 (E_RNA) where: Base-Base interactions energy: -434.845 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.008 local terms energy: -144.785370 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -576.936313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.936313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.109783 (E_RNA) where: Base-Base interactions energy: -432.400 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.002 local terms energy: -144.707857 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -581.664063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.664063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.747823 (E_RNA) where: Base-Base interactions energy: -430.298 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.004 local terms energy: -151.445847 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -48.240 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: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -526.627581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.627581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.226826 (E_RNA) where: Base-Base interactions energy: -401.885 where: short stacking energy: -146.047 Base-Backbone interact. energy: 2.283 local terms energy: -130.624406 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -38.928 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: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -496.234245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.234245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.273489 (E_RNA) where: Base-Base interactions energy: -361.923 where: short stacking energy: -130.928 Base-Backbone interact. energy: 0.175 local terms energy: -139.525619 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -490.425793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.425793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.280617 (E_RNA) where: Base-Base interactions energy: -365.131 where: short stacking energy: -141.512 Base-Backbone interact. energy: 0.257 local terms energy: -127.407056 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -41.588 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: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -509.870420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.870420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.633812 (E_RNA) where: Base-Base interactions energy: -370.733 where: short stacking energy: -140.279 Base-Backbone interact. energy: 1.427 local terms energy: -146.615474 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -608.869699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.869699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.094514 (E_RNA) where: Base-Base interactions energy: -447.256 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.001 local terms energy: -162.193219 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -602.688728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.688728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.148819 (E_RNA) where: Base-Base interactions energy: -444.209 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.122 local terms energy: -160.562386 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -596.346356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.346356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.765476 (E_RNA) where: Base-Base interactions energy: -434.635 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.122 local terms energy: -162.008017 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -584.277300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.277300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.629242 (E_RNA) where: Base-Base interactions energy: -443.555 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.165 local terms energy: -140.909571 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -580.446812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.446812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.638060 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.001 local terms energy: -153.143694 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.191 (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: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -587.640194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.640194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.741912 (E_RNA) where: Base-Base interactions energy: -432.146 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.122 local terms energy: -155.473081 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -524.173444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.173444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.859135 (E_RNA) where: Base-Base interactions energy: -389.050 where: short stacking energy: -140.836 Base-Backbone interact. energy: -1.315 local terms energy: -137.494023 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -486.261325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.261325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.159597 (E_RNA) where: Base-Base interactions energy: -345.630 where: short stacking energy: -121.105 Base-Backbone interact. energy: 0.479 local terms energy: -144.009265 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -499.423468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.423468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.796610 (E_RNA) where: Base-Base interactions energy: -387.531 where: short stacking energy: -139.845 Base-Backbone interact. energy: -0.902 local terms energy: -111.363682 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -35.619 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: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -525.085070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.085070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.947976 (E_RNA) where: Base-Base interactions energy: -392.304 where: short stacking energy: -139.266 Base-Backbone interact. energy: 3.247 local terms energy: -138.653974 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -608.963514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.963514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.111253 (E_RNA) where: Base-Base interactions energy: -445.522 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.001 local terms energy: -163.587548 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -592.090326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.090326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.278505 (E_RNA) where: Base-Base interactions energy: -432.435 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.001 local terms energy: -159.842831 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -580.148896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.148896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.407646 (E_RNA) where: Base-Base interactions energy: -421.262 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.021 local terms energy: -159.124213 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -46.777 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: 448 Temperature: 1.050000 Total energy: -589.518817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.518817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.004341 (E_RNA) where: Base-Base interactions energy: -434.411 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.043 local terms energy: -155.550875 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -46.046 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: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -580.188179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.188179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.888569 (E_RNA) where: Base-Base interactions energy: -428.321 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.291 local terms energy: -152.276096 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -568.951175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.951175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.130331 (E_RNA) where: Base-Base interactions energy: -421.161 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.021 local terms energy: -147.948470 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -523.877388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.877388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.877267 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -147.478 Base-Backbone interact. energy: 1.967 local terms energy: -121.466409 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -489.180501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.180501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.266012 (E_RNA) where: Base-Base interactions energy: -363.750 where: short stacking energy: -128.929 Base-Backbone interact. energy: 0.480 local terms energy: -126.996347 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 1.086 (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: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -538.854226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.854226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.026522 (E_RNA) where: Base-Base interactions energy: -399.094 where: short stacking energy: -146.767 Base-Backbone interact. energy: 1.245 local terms energy: -141.200600 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -491.804806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.804806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.600959 (E_RNA) where: Base-Base interactions energy: -360.679 where: short stacking energy: -126.133 Base-Backbone interact. energy: 4.704 local terms energy: -138.625734 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -603.670578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.670578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.795176 (E_RNA) where: Base-Base interactions energy: -445.935 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.079 local terms energy: -157.781701 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -597.126328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.126328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.249253 (E_RNA) where: Base-Base interactions energy: -437.202 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.002 local terms energy: -160.044944 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -598.150057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.365021 (E_RNA) where: Base-Base interactions energy: -433.165 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.001 local terms energy: -165.728440 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -592.650377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.650377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.926386 (E_RNA) where: Base-Base interactions energy: -442.556 where: short stacking energy: -175.980 Base-Backbone interact. energy: -0.001 local terms energy: -150.369729 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -51.942 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: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -583.071535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.071535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.267437 (E_RNA) where: Base-Base interactions energy: -430.711 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.000 local terms energy: -152.556265 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.414 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -572.407526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.407526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.827521 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.002 local terms energy: -144.664208 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -523.802288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.802288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.507469 (E_RNA) where: Base-Base interactions energy: -400.651 where: short stacking energy: -140.199 Base-Backbone interact. energy: 0.514 local terms energy: -124.369770 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -40.823 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: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -547.882803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.882803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.393366 (E_RNA) where: Base-Base interactions energy: -406.334 where: short stacking energy: -150.032 Base-Backbone interact. energy: -0.184 local terms energy: -144.286410 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -487.393839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.393839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.247836 (E_RNA) where: Base-Base interactions energy: -367.330 where: short stacking energy: -137.515 Base-Backbone interact. energy: 2.189 local terms energy: -128.106574 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -492.557591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.557591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.090858 (E_RNA) where: Base-Base interactions energy: -367.401 where: short stacking energy: -136.796 Base-Backbone interact. energy: -0.114 local terms energy: -127.575360 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -607.233362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.233362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.467415 (E_RNA) where: Base-Base interactions energy: -443.879 where: short stacking energy: -169.792 Base-Backbone interact. energy: -0.122 local terms energy: -163.466768 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -602.186936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.186936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.389980 (E_RNA) where: Base-Base interactions energy: -447.285 where: short stacking energy: -173.013 Base-Backbone interact. energy: -0.001 local terms energy: -156.085887 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -592.257211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.257211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.285435 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.279 local terms energy: -157.382224 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -585.322163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.044153 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.197 local terms energy: -162.295145 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -568.476739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.476739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.756371 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.017 local terms energy: -148.144358 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -49.268 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: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -560.541287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.541287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.739475 (E_RNA) where: Base-Base interactions energy: -417.554 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.001 local terms energy: -143.184535 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -546.620351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.620351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.461172 (E_RNA) where: Base-Base interactions energy: -410.347 where: short stacking energy: -152.977 Base-Backbone interact. energy: -0.504 local terms energy: -139.301567 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.691 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -506.636045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.636045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.472251 (E_RNA) where: Base-Base interactions energy: -384.748 where: short stacking energy: -138.866 Base-Backbone interact. energy: 0.248 local terms energy: -124.170122 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -495.526814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.526814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.944293 (E_RNA) where: Base-Base interactions energy: -370.007 where: short stacking energy: -132.696 Base-Backbone interact. energy: -0.291 local terms energy: -125.645796 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -475.214584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.214584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.140994 (E_RNA) where: Base-Base interactions energy: -356.265 where: short stacking energy: -126.506 Base-Backbone interact. energy: 0.987 local terms energy: -120.863187 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -604.360819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.360819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.425332 (E_RNA) where: Base-Base interactions energy: -446.582 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.001 local terms energy: -157.842487 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -601.838056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.838056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.051961 (E_RNA) where: Base-Base interactions energy: -437.565 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.001 local terms energy: -164.486120 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -592.634067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.634067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879058 (E_RNA) where: Base-Base interactions energy: -434.396 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.002 local terms energy: -160.968008 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -567.880112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.880112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.191114 (E_RNA) where: Base-Base interactions energy: -425.651 where: short stacking energy: -158.559 Base-Backbone interact. energy: -0.004 local terms energy: -142.535864 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -578.043878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.043878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.533039 (E_RNA) where: Base-Base interactions energy: -424.640 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.255 local terms energy: -154.144652 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -569.487757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.487757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.259213 (E_RNA) where: Base-Base interactions energy: -419.666 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.010 local terms energy: -151.852592 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -561.918745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.918745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.839838 (E_RNA) where: Base-Base interactions energy: -410.361 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.004 local terms energy: -152.474853 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -501.618054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.618054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.634807 (E_RNA) where: Base-Base interactions energy: -364.958 where: short stacking energy: -134.124 Base-Backbone interact. energy: -0.259 local terms energy: -138.418043 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -503.594635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.594635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.365753 (E_RNA) where: Base-Base interactions energy: -386.215 where: short stacking energy: -136.082 Base-Backbone interact. energy: -0.919 local terms energy: -118.588098 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -479.754251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.754251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.454261 (E_RNA) where: Base-Base interactions energy: -348.448 where: short stacking energy: -125.822 Base-Backbone interact. energy: 0.125 local terms energy: -133.131405 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -600.018231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.018231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.049275 (E_RNA) where: Base-Base interactions energy: -429.796 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.002 local terms energy: -170.251672 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -598.074025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.074025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.460043 (E_RNA) where: Base-Base interactions energy: -434.390 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.016 local terms energy: -164.054449 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -573.886405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.886405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.149058 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.009 local terms energy: -150.357621 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -45.926 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: 452 Temperature: 1.050000 Total energy: -583.849922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.849922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.074822 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.586 local terms energy: -155.036810 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -586.777509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.777509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.207092 (E_RNA) where: Base-Base interactions energy: -427.353 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.001 local terms energy: -163.977813 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -563.376347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.376347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.546509 (E_RNA) where: Base-Base interactions energy: -407.699 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.289 local terms energy: -155.558040 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -51.146 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: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -565.150552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.150552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.667080 (E_RNA) where: Base-Base interactions energy: -409.621 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.634 local terms energy: -155.412222 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -49.366 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: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -498.769800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.769800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.535157 (E_RNA) where: Base-Base interactions energy: -369.105 where: short stacking energy: -135.266 Base-Backbone interact. energy: -0.838 local terms energy: -129.592419 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -37.231 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: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -494.254089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.254089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.078631 (E_RNA) where: Base-Base interactions energy: -369.545 where: short stacking energy: -131.375 Base-Backbone interact. energy: 0.615 local terms energy: -127.149055 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -499.030810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.030810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.062582 (E_RNA) where: Base-Base interactions energy: -376.366 where: short stacking energy: -132.738 Base-Backbone interact. energy: -0.135 local terms energy: -125.691917 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -602.987839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.987839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.123781 (E_RNA) where: Base-Base interactions energy: -438.285 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.003 local terms energy: -164.835171 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -606.315935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.315935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.652292 (E_RNA) where: Base-Base interactions energy: -434.141 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.002 local terms energy: -172.509256 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -51.267 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: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -586.251865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.251865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.448028 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.005 local terms energy: -154.734711 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -589.691020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.691020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.353740 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -160.169 Base-Backbone interact. energy: 0.370 local terms energy: -160.880545 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -579.151375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.151375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.386000 (E_RNA) where: Base-Base interactions energy: -428.328 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.032 local terms energy: -151.026114 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -49.607 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: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -569.341563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.341563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.865078 (E_RNA) where: Base-Base interactions energy: -420.733 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.008 local terms energy: -149.123985 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -51.702 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: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -566.398073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.398073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.614839 (E_RNA) where: Base-Base interactions energy: -420.064 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.000 local terms energy: -146.550264 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -47.541 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: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -503.964799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.964799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.839092 (E_RNA) where: Base-Base interactions energy: -380.109 where: short stacking energy: -131.025 Base-Backbone interact. energy: -0.144 local terms energy: -124.585829 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -504.132710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.132710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.395022 (E_RNA) where: Base-Base interactions energy: -377.214 where: short stacking energy: -141.777 Base-Backbone interact. energy: -0.354 local terms energy: -131.826131 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 5.262 (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: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -470.934835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.934835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.109347 (E_RNA) where: Base-Base interactions energy: -362.675 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.151 local terms energy: -110.283543 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 2.175 (S_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: 454 Temperature: 0.900000 Total energy: -612.215033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.215033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.656324 (E_RNA) where: Base-Base interactions energy: -446.375 where: short stacking energy: -171.069 Base-Backbone interact. energy: -0.003 local terms energy: -166.278083 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -607.607257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.607257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.803643 (E_RNA) where: Base-Base interactions energy: -441.889 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.001 local terms energy: -165.913522 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -52.576 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: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -597.042312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.042312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.299682 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.374 local terms energy: -168.346212 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -48.652 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: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -586.077934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.077934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.354500 (E_RNA) where: Base-Base interactions energy: -430.561 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.002 local terms energy: -155.791376 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -49.389 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: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -582.827572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.827572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.186016 (E_RNA) where: Base-Base interactions energy: -423.443 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.132 local terms energy: -159.610802 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -573.968113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.968113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.281973 (E_RNA) where: Base-Base interactions energy: -419.500 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.018 local terms energy: -155.072975 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.314 (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: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -573.641480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.641480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.252592 (E_RNA) where: Base-Base interactions energy: -421.034 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.240 local terms energy: -152.977873 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -49.748 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: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -496.900759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.900759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.365555 (E_RNA) where: Base-Base interactions energy: -383.520 where: short stacking energy: -148.844 Base-Backbone interact. energy: 0.209 local terms energy: -115.054305 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -41.720 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: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -494.300849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.300849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.332522 (E_RNA) where: Base-Base interactions energy: -356.231 where: short stacking energy: -131.761 Base-Backbone interact. energy: -0.251 local terms energy: -140.850830 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 3.032 (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: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -484.308701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.308701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.531771 (E_RNA) where: Base-Base interactions energy: -369.559 where: short stacking energy: -133.927 Base-Backbone interact. energy: 1.475 local terms energy: -122.447155 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 6.223 (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: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -607.478169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.478169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.802645 (E_RNA) where: Base-Base interactions energy: -449.868 where: short stacking energy: -171.250 Base-Backbone interact. energy: -0.015 local terms energy: -157.920090 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -51.390 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: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -600.571604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.571604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.820344 (E_RNA) where: Base-Base interactions energy: -434.693 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.000 local terms energy: -166.126660 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -591.774637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.774637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.111124 (E_RNA) where: Base-Base interactions energy: -433.036 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.001 local terms energy: -159.074420 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -48.776 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: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -590.947577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.947577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.137443 (E_RNA) where: Base-Base interactions energy: -435.575 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.000 local terms energy: -155.934952 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -572.946617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.946617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.055363 (E_RNA) where: Base-Base interactions energy: -416.743 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.018 local terms energy: -156.293846 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -574.480720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.480720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.773370 (E_RNA) where: Base-Base interactions energy: -418.824 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.000 local terms energy: -155.948976 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -51.561 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: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -560.533696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.533696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.665557 (E_RNA) where: Base-Base interactions energy: -426.298 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.003 local terms energy: -135.575419 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -504.813037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.813037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.570224 (E_RNA) where: Base-Base interactions energy: -376.715 where: short stacking energy: -140.594 Base-Backbone interact. energy: 0.651 local terms energy: -130.505749 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 1.757 (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: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -499.724290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.724290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.670530 (E_RNA) where: Base-Base interactions energy: -379.731 where: short stacking energy: -139.492 Base-Backbone interact. energy: 1.101 local terms energy: -125.040360 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -478.209254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.209254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.460389 (E_RNA) where: Base-Base interactions energy: -354.638 where: short stacking energy: -132.161 Base-Backbone interact. energy: -2.707 local terms energy: -123.115543 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -612.230468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.230468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.512808 (E_RNA) where: Base-Base interactions energy: -445.532 where: short stacking energy: -173.295 Base-Backbone interact. energy: -0.001 local terms energy: -166.979045 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -596.038898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.038898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.241127 (E_RNA) where: Base-Base interactions energy: -436.907 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.010 local terms energy: -159.324359 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -592.348756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.348756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.427504 (E_RNA) where: Base-Base interactions energy: -432.649 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.239 local terms energy: -162.357575 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.818 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -590.882918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.882918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.051277 (E_RNA) where: Base-Base interactions energy: -441.359 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.000 local terms energy: -149.691746 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -588.089134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.089134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.233785 (E_RNA) where: Base-Base interactions energy: -432.901 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.001 local terms energy: -155.331731 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -576.922863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.922863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.204746 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.001 local terms energy: -151.121064 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -47.672 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: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -561.801483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.801483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.044900 (E_RNA) where: Base-Base interactions energy: -417.597 where: short stacking energy: -155.836 Base-Backbone interact. energy: 0.057 local terms energy: -145.376661 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -486.901747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.901747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.935749 (E_RNA) where: Base-Base interactions energy: -358.833 where: short stacking energy: -127.893 Base-Backbone interact. energy: 4.970 local terms energy: -136.917146 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -517.381174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.381174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.089358 (E_RNA) where: Base-Base interactions energy: -380.627 where: short stacking energy: -138.276 Base-Backbone interact. energy: -0.900 local terms energy: -136.562881 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -492.326970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.326970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.328529 (E_RNA) where: Base-Base interactions energy: -364.605 where: short stacking energy: -132.325 Base-Backbone interact. energy: -0.337 local terms energy: -129.385790 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -618.850632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.850632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.075863 (E_RNA) where: Base-Base interactions energy: -445.694 where: short stacking energy: -175.066 Base-Backbone interact. energy: -0.123 local terms energy: -173.258481 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -606.127462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.127462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.343961 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -173.614 Base-Backbone interact. energy: -0.253 local terms energy: -170.182694 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -51.716 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -591.753736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.753736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.435246 (E_RNA) where: Base-Base interactions energy: -427.046 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.001 local terms energy: -165.387939 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -583.664051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.664051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.109535 (E_RNA) where: Base-Base interactions energy: -442.148 where: short stacking energy: -171.062 Base-Backbone interact. energy: -0.009 local terms energy: -141.952647 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -592.031049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.031049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.399370 (E_RNA) where: Base-Base interactions energy: -432.834 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.021 local terms energy: -159.544848 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -562.800146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.800146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.069833 (E_RNA) where: Base-Base interactions energy: -420.939 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.001 local terms energy: -142.129410 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -46.859 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: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -568.244267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.244267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.459081 (E_RNA) where: Base-Base interactions energy: -417.535 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.004 local terms energy: -152.324327 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.215 (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: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -509.323429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.323429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.312026 (E_RNA) where: Base-Base interactions energy: -387.521 where: short stacking energy: -142.520 Base-Backbone interact. energy: -1.608 local terms energy: -121.183035 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -39.974 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: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -466.387665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.387665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.626066 (E_RNA) where: Base-Base interactions energy: -349.160 where: short stacking energy: -132.325 Base-Backbone interact. energy: 1.481 local terms energy: -128.947279 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 10.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -494.984820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.984820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.636575 (E_RNA) where: Base-Base interactions energy: -384.805 where: short stacking energy: -141.342 Base-Backbone interact. energy: -0.761 local terms energy: -113.071187 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -607.726602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.726602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.877067 (E_RNA) where: Base-Base interactions energy: -443.036 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.042 local terms energy: -164.799575 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.549 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: 458 Temperature: 0.950000 Total energy: -598.718003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.718003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.996437 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.002 local terms energy: -164.824316 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -46.410 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: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -589.202727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.202727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.324114 (E_RNA) where: Base-Base interactions energy: -435.497 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.003 local terms energy: -153.823610 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -582.862713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.862713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.320347 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.001 local terms energy: -158.443976 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -580.849357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.849357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.082204 (E_RNA) where: Base-Base interactions energy: -430.275 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.213 local terms energy: -150.594139 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -582.221749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.221749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.518759 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.001 local terms energy: -153.333167 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.104 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: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -573.279649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.279649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.703901 (E_RNA) where: Base-Base interactions energy: -423.562 where: short stacking energy: -165.380 Base-Backbone interact. energy: 0.598 local terms energy: -151.680970 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -504.255205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.255205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.953821 (E_RNA) where: Base-Base interactions energy: -380.864 where: short stacking energy: -139.282 Base-Backbone interact. energy: -0.478 local terms energy: -123.611811 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -39.966 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: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -502.297463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.297463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.642326 (E_RNA) where: Base-Base interactions energy: -374.875 where: short stacking energy: -139.421 Base-Backbone interact. energy: -0.763 local terms energy: -129.004604 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -478.868293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.868293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.880179 (E_RNA) where: Base-Base interactions energy: -361.805 where: short stacking energy: -127.864 Base-Backbone interact. energy: 0.143 local terms energy: -119.414698 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -609.245092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.245092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.526602 (E_RNA) where: Base-Base interactions energy: -443.044 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.002 local terms energy: -166.480926 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -603.677134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.677134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.865853 (E_RNA) where: Base-Base interactions energy: -443.207 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.006 local terms energy: -160.652706 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -52.003 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: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -589.753807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.753807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.120889 (E_RNA) where: Base-Base interactions energy: -443.224 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.008 local terms energy: -147.777457 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.367 (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: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -587.337959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.337959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.551459 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.003 local terms energy: -156.095028 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -570.516440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.516440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.124794 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.211 local terms energy: -146.665379 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -573.283242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.283242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.910648 (E_RNA) where: Base-Base interactions energy: -422.742 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.001 local terms energy: -151.168160 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -561.542046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.542046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.864826 (E_RNA) where: Base-Base interactions energy: -418.506 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.001 local terms energy: -145.203006 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -514.499822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.499822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.683794 (E_RNA) where: Base-Base interactions energy: -381.658 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.961 local terms energy: -135.064209 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -519.641372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.641372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.763569 (E_RNA) where: Base-Base interactions energy: -386.853 where: short stacking energy: -130.866 Base-Backbone interact. energy: -0.169 local terms energy: -133.741813 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -40.953 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: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -468.481584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.481584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.285308 (E_RNA) where: Base-Base interactions energy: -343.053 where: short stacking energy: -127.992 Base-Backbone interact. energy: -0.051 local terms energy: -129.181520 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 3.804 (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: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -613.770776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.770776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.868520 (E_RNA) where: Base-Base interactions energy: -449.307 where: short stacking energy: -172.478 Base-Backbone interact. energy: -0.331 local terms energy: -164.230521 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.864 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: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -608.471143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.471143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.568435 (E_RNA) where: Base-Base interactions energy: -446.530 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.001 local terms energy: -162.169285 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -588.301787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.301787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.579300 (E_RNA) where: Base-Base interactions energy: -428.167 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.239 local terms energy: -160.173210 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -48.158 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: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -588.607937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.607937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.775679 (E_RNA) where: Base-Base interactions energy: -437.355 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.169 local terms energy: -151.252013 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -577.736541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.736541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.000292 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.001 local terms energy: -157.723837 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.608 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: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -573.608122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.608122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.965734 (E_RNA) where: Base-Base interactions energy: -422.168 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.090 local terms energy: -151.707387 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -47.849 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: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -537.956034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.956034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.248120 (E_RNA) where: Base-Base interactions energy: -407.163 where: short stacking energy: -143.475 Base-Backbone interact. energy: 6.890 local terms energy: -137.974464 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -37.458 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: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -557.982676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.982676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.686131 (E_RNA) where: Base-Base interactions energy: -410.380 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.239 local terms energy: -148.067058 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -47.920 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: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -499.942212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.942212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.207085 (E_RNA) where: Base-Base interactions energy: -358.799 where: short stacking energy: -138.560 Base-Backbone interact. energy: -1.454 local terms energy: -141.953714 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -39.204 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: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -470.683982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.683982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.462839 (E_RNA) where: Base-Base interactions energy: -355.697 where: short stacking energy: -133.094 Base-Backbone interact. energy: -0.350 local terms energy: -117.414949 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -605.637204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.637204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.177417 (E_RNA) where: Base-Base interactions energy: -440.173 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.321 local terms energy: -165.683284 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -605.634682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.634682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.909302 (E_RNA) where: Base-Base interactions energy: -434.001 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.001 local terms energy: -171.907636 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -49.935 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: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -580.228754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.228754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.617951 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.001 local terms energy: -148.322139 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -589.175154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.175154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.310599 (E_RNA) where: Base-Base interactions energy: -433.539 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.025 local terms energy: -155.746334 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -571.891541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.891541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.444571 (E_RNA) where: Base-Base interactions energy: -413.948 where: short stacking energy: -151.004 Base-Backbone interact. energy: -0.003 local terms energy: -158.494221 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -575.963111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.963111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.108514 (E_RNA) where: Base-Base interactions energy: -436.025 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.005 local terms energy: -140.078514 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -519.262175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.262175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.833432 (E_RNA) where: Base-Base interactions energy: -380.571 where: short stacking energy: -137.809 Base-Backbone interact. energy: -1.421 local terms energy: -138.841386 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -555.896805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.896805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.408900 (E_RNA) where: Base-Base interactions energy: -410.771 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.735 local terms energy: -145.990068 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -504.141062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.141062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.090424 (E_RNA) where: Base-Base interactions energy: -379.721 where: short stacking energy: -140.117 Base-Backbone interact. energy: -1.127 local terms energy: -128.243044 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -485.051644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.051644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.649841 (E_RNA) where: Base-Base interactions energy: -364.699 where: short stacking energy: -129.603 Base-Backbone interact. energy: 0.085 local terms energy: -122.035795 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -605.897119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.897119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.969829 (E_RNA) where: Base-Base interactions energy: -445.632 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.042 local terms energy: -160.295320 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -599.251994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.251994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.450265 (E_RNA) where: Base-Base interactions energy: -435.334 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.010 local terms energy: -164.105996 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -50.102 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: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -606.266604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.266604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.421426 (E_RNA) where: Base-Base interactions energy: -442.528 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.000 local terms energy: -163.893008 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -50.353 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: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -583.954261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.954261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.368274 (E_RNA) where: Base-Base interactions energy: -436.459 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.007 local terms energy: -147.902504 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -45.002 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: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -586.292997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.292997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.672974 (E_RNA) where: Base-Base interactions energy: -429.151 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.012 local terms energy: -157.509916 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -565.189607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.189607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.656528 (E_RNA) where: Base-Base interactions energy: -420.258 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.125 local terms energy: -145.272770 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -558.394294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.394294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.510315 (E_RNA) where: Base-Base interactions energy: -413.202 where: short stacking energy: -146.626 Base-Backbone interact. energy: -0.280 local terms energy: -146.824485 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -529.506599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.506599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.381600 (E_RNA) where: Base-Base interactions energy: -400.339 where: short stacking energy: -146.458 Base-Backbone interact. energy: 8.838 local terms energy: -138.880570 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -485.013667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.013667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.053307 (E_RNA) where: Base-Base interactions energy: -370.285 where: short stacking energy: -138.085 Base-Backbone interact. energy: 0.092 local terms energy: -117.861178 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -494.988980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.988980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.476948 (E_RNA) where: Base-Base interactions energy: -369.334 where: short stacking energy: -129.540 Base-Backbone interact. energy: -1.346 local terms energy: -127.797633 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -602.273237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.273237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.841233 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.011 local terms energy: -165.568592 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -608.755142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.755142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.814327 (E_RNA) where: Base-Base interactions energy: -440.286 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.244 local terms energy: -168.284329 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -596.301522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.301522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.792831 (E_RNA) where: Base-Base interactions energy: -431.379 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.001 local terms energy: -165.413329 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -592.614585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.614585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.770216 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.002 local terms energy: -161.394324 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -49.927 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: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -585.264338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.264338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.536184 (E_RNA) where: Base-Base interactions energy: -430.962 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.014 local terms energy: -154.559906 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -573.026702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.026702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318914 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.004 local terms energy: -146.792800 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -565.408473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.408473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.868647 (E_RNA) where: Base-Base interactions energy: -419.219 where: short stacking energy: -159.057 Base-Backbone interact. energy: -0.001 local terms energy: -146.648236 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -50.757 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: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -499.643174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.643174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.919897 (E_RNA) where: Base-Base interactions energy: -375.100 where: short stacking energy: -138.503 Base-Backbone interact. energy: -0.871 local terms energy: -124.949393 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -33.659 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: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -490.619111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.619111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.866219 (E_RNA) where: Base-Base interactions energy: -362.188 where: short stacking energy: -125.417 Base-Backbone interact. energy: -0.922 local terms energy: -129.756379 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 2.247 (S_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: 463 Temperature: 1.350000 Total energy: -481.060995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.060995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.360420 (E_RNA) where: Base-Base interactions energy: -355.880 where: short stacking energy: -132.315 Base-Backbone interact. energy: 4.252 local terms energy: -130.732266 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -33.881 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: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -607.645881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.645881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.944839 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.122 local terms energy: -171.366312 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -51.802 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: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -599.709564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.709564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.935071 (E_RNA) where: Base-Base interactions energy: -428.338 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.238 local terms energy: -171.668914 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -605.750486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.750486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.013231 (E_RNA) where: Base-Base interactions energy: -436.281 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.001 local terms energy: -169.731044 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.945 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: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -594.453769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.453769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.872633 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.123 local terms energy: -160.400903 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -51.752 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -586.170046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.170046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.491922 (E_RNA) where: Base-Base interactions energy: -429.477 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.001 local terms energy: -157.013730 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -571.006977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.006977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.734519 (E_RNA) where: Base-Base interactions energy: -427.083 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.212 local terms energy: -144.491860 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -504.908996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.908996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.718264 (E_RNA) where: Base-Base interactions energy: -373.841 where: short stacking energy: -140.700 Base-Backbone interact. energy: -0.175 local terms energy: -132.702235 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -552.739181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.739181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.845983 (E_RNA) where: Base-Base interactions energy: -415.375 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.212 local terms energy: -138.757832 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -510.475514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.475514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.589575 (E_RNA) where: Base-Base interactions energy: -378.773 where: short stacking energy: -133.771 Base-Backbone interact. energy: 3.759 local terms energy: -136.575880 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -38.536 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: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -490.538479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.538479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.650414 (E_RNA) where: Base-Base interactions energy: -378.984 where: short stacking energy: -138.951 Base-Backbone interact. energy: 4.301 local terms energy: -117.967631 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -612.555503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.555503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.796220 (E_RNA) where: Base-Base interactions energy: -440.587 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.000 local terms energy: -172.208784 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -51.186 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: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -609.555498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.555498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.682531 (E_RNA) where: Base-Base interactions energy: -445.347 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.001 local terms energy: -164.335181 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -590.837685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.837685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978639 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.001 local terms energy: -158.891546 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -49.062 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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -578.487440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.487440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.851176 (E_RNA) where: Base-Base interactions energy: -424.568 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.013 local terms energy: -155.772792 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -579.754073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.754073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.985565 (E_RNA) where: Base-Base interactions energy: -427.658 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.001 local terms energy: -152.326830 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -570.394042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.394042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.498206 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.004 local terms energy: -139.416807 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -515.884500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.884500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.546718 (E_RNA) where: Base-Base interactions energy: -383.033 where: short stacking energy: -145.311 Base-Backbone interact. energy: 1.624 local terms energy: -135.137550 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -37.606 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: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -557.069353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.069353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.688674 (E_RNA) where: Base-Base interactions energy: -403.337 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.001 local terms energy: -154.350811 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -51.619 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: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -511.550981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.550981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.635775 (E_RNA) where: Base-Base interactions energy: -388.430 where: short stacking energy: -141.867 Base-Backbone interact. energy: 0.396 local terms energy: -124.601262 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -504.343960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.343960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.188643 (E_RNA) where: Base-Base interactions energy: -372.870 where: short stacking energy: -129.526 Base-Backbone interact. energy: 1.313 local terms energy: -133.631845 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -39.064 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: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -604.208916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.208916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.712047 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.000 local terms energy: -174.150263 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -608.946344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.946344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.400446 (E_RNA) where: Base-Base interactions energy: -440.402 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.002 local terms energy: -169.270870 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.454 (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: 466 Temperature: 1.000000 Total energy: -587.580783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.580783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.325326 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.006 local terms energy: -161.500343 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -587.150394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.150394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.418739 (E_RNA) where: Base-Base interactions energy: -439.693 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.001 local terms energy: -147.725711 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -586.641598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.641598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.955916 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.280 local terms energy: -164.735632 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -51.690 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: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -577.800540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.800540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.345952 (E_RNA) where: Base-Base interactions energy: -424.316 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.001 local terms energy: -154.341588 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -572.145819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.145819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.507613 (E_RNA) where: Base-Base interactions energy: -417.980 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.001 local terms energy: -154.526631 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -48.698 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: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -477.958268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.958268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.040370 (E_RNA) where: Base-Base interactions energy: -356.875 where: short stacking energy: -128.225 Base-Backbone interact. energy: 0.626 local terms energy: -126.791670 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -503.301823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.301823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.317144 (E_RNA) where: Base-Base interactions energy: -377.156 where: short stacking energy: -141.846 Base-Backbone interact. energy: 1.423 local terms energy: -131.583496 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -37.787 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: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -495.584599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.584599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.730732 (E_RNA) where: Base-Base interactions energy: -376.027 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.453 local terms energy: -123.250411 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -606.766203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.766203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.033210 (E_RNA) where: Base-Base interactions energy: -446.060 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.001 local terms energy: -160.972313 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -600.546463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.546463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.752877 (E_RNA) where: Base-Base interactions energy: -434.162 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.000 local terms energy: -169.036072 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -597.508259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.508259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.770832 (E_RNA) where: Base-Base interactions energy: -431.771 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.000 local terms energy: -165.999251 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -52.456 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: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -571.242696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.242696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.515349 (E_RNA) where: Base-Base interactions energy: -424.884 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.076 local terms energy: -147.209741 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -588.618538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.618538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.883152 (E_RNA) where: Base-Base interactions energy: -432.498 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.001 local terms energy: -156.384201 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -567.113283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.113283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.622918 (E_RNA) where: Base-Base interactions energy: -414.293 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.280 local terms energy: -153.049743 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -557.613187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.613187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.777363 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.068 local terms energy: -134.256195 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -49.319 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: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -509.349475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.349475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.961523 (E_RNA) where: Base-Base interactions energy: -381.081 where: short stacking energy: -137.426 Base-Backbone interact. energy: -0.317 local terms energy: -129.562961 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -36.550 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: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -485.573756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.573756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.007657 (E_RNA) where: Base-Base interactions energy: -368.079 where: short stacking energy: -133.261 Base-Backbone interact. energy: 1.618 local terms energy: -122.547086 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -488.377434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.377434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.737450 (E_RNA) where: Base-Base interactions energy: -366.273 where: short stacking energy: -135.278 Base-Backbone interact. energy: -0.484 local terms energy: -122.980124 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -37.400 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: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -611.609788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.609788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.735607 (E_RNA) where: Base-Base interactions energy: -441.990 where: short stacking energy: -170.553 Base-Backbone interact. energy: -0.001 local terms energy: -170.275808 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -600.813907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.813907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.011485 (E_RNA) where: Base-Base interactions energy: -441.427 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.001 local terms energy: -159.583101 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -50.166 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: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -580.450435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.450435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.928323 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.003 local terms energy: -154.065754 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -588.397060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.397060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.646840 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -164.374 Base-Backbone interact. energy: 0.261 local terms energy: -159.014806 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -582.705466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.705466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.844084 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.002 local terms energy: -153.267197 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -579.171887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.171887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.675701 (E_RNA) where: Base-Base interactions energy: -418.754 where: short stacking energy: -151.724 Base-Backbone interact. energy: -0.002 local terms energy: -160.971250 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -497.563962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.563962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.611284 (E_RNA) where: Base-Base interactions energy: -380.785 where: short stacking energy: -129.287 Base-Backbone interact. energy: 0.687 local terms energy: -118.513294 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -4.682 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -557.139665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.139665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.865155 (E_RNA) where: Base-Base interactions energy: -412.306 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.007 local terms energy: -145.552468 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -47.205 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: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -473.834017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.834017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.876564 (E_RNA) where: Base-Base interactions energy: -361.940 where: short stacking energy: -128.375 Base-Backbone interact. energy: -1.370 local terms energy: -113.567059 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -490.928490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.928490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.144130 (E_RNA) where: Base-Base interactions energy: -376.807 where: short stacking energy: -133.051 Base-Backbone interact. energy: 0.647 local terms energy: -115.984164 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -36.826 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: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -608.696613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.696613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.835847 (E_RNA) where: Base-Base interactions energy: -446.000 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.001 local terms energy: -162.834589 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -50.341 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: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -599.876779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.876779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.229097 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.003 local terms energy: -161.967816 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -592.140806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.140806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.712632 (E_RNA) where: Base-Base interactions energy: -430.689 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.001 local terms energy: -162.023022 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -51.110 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: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -591.084973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.084973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.452763 (E_RNA) where: Base-Base interactions energy: -429.015 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.000 local terms energy: -162.437707 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -25.234 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: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -579.312647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.312647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.367579 (E_RNA) where: Base-Base interactions energy: -431.107 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.005 local terms energy: -148.255879 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -49.021 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: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -576.920034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.920034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.490652 (E_RNA) where: Base-Base interactions energy: -427.700 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.001 local terms energy: -149.789808 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -49.372 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: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -526.053248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.053248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.838325 (E_RNA) where: Base-Base interactions energy: -398.831 where: short stacking energy: -142.236 Base-Backbone interact. energy: 1.210 local terms energy: -129.216621 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -39.399 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: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -498.705529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.705529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.140054 (E_RNA) where: Base-Base interactions energy: -370.265 where: short stacking energy: -138.161 Base-Backbone interact. energy: 3.772 local terms energy: -137.807365 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -561.622861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.622861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.904604 (E_RNA) where: Base-Base interactions energy: -421.439 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.001 local terms energy: -140.464456 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -493.210434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.210434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.762751 (E_RNA) where: Base-Base interactions energy: -381.972 where: short stacking energy: -137.570 Base-Backbone interact. energy: -0.154 local terms energy: -112.637167 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -610.311354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.311354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.579407 (E_RNA) where: Base-Base interactions energy: -443.800 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.000 local terms energy: -166.779176 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -605.618210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.618210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.743568 (E_RNA) where: Base-Base interactions energy: -445.370 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.008 local terms energy: -160.365358 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -579.485897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.485897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.866810 (E_RNA) where: Base-Base interactions energy: -435.647 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.293 local terms energy: -143.926619 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -48.936 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: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -584.654151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.654151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.104223 (E_RNA) where: Base-Base interactions energy: -426.879 where: short stacking energy: -153.155 Base-Backbone interact. energy: -0.002 local terms energy: -158.223327 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -51.449 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: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -581.059408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.059408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.561110 (E_RNA) where: Base-Base interactions energy: -421.601 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.001 local terms energy: -159.959468 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -570.159215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.159215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.369955 (E_RNA) where: Base-Base interactions energy: -427.589 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.003 local terms energy: -142.778490 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -47.691 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: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -541.648758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.648758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.364039 (E_RNA) where: Base-Base interactions energy: -414.971 where: short stacking energy: -148.445 Base-Backbone interact. energy: -0.767 local terms energy: -126.798712 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -504.361527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.361527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.374275 (E_RNA) where: Base-Base interactions energy: -375.670 where: short stacking energy: -136.252 Base-Backbone interact. energy: -0.883 local terms energy: -128.991933 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -553.649451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.649451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.226538 (E_RNA) where: Base-Base interactions energy: -416.463 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.607 local terms energy: -137.157021 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -49.701 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: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -496.835003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.835003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.271514 (E_RNA) where: Base-Base interactions energy: -364.145 where: short stacking energy: -131.605 Base-Backbone interact. energy: -0.403 local terms energy: -134.722893 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -613.498614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.498614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.108727 (E_RNA) where: Base-Base interactions energy: -438.287 where: short stacking energy: -173.945 Base-Backbone interact. energy: -0.124 local terms energy: -175.698502 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -577.907398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.907398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.947529 (E_RNA) where: Base-Base interactions energy: -426.183 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.004 local terms energy: -151.760220 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -45.525 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: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -597.529594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.529594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.183804 (E_RNA) where: Base-Base interactions energy: -425.700 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.004 local terms energy: -172.480021 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -579.614801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.614801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.733745 (E_RNA) where: Base-Base interactions energy: -430.698 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.001 local terms energy: -149.035361 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -578.581981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.581981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.050749 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.067 local terms energy: -151.687482 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -48.554 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: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -533.083174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.083174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.272229 (E_RNA) where: Base-Base interactions energy: -393.917 where: short stacking energy: -144.571 Base-Backbone interact. energy: 2.125 local terms energy: -142.480508 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -42.199 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: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -549.517862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.517862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.871023 (E_RNA) where: Base-Base interactions energy: -400.027 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.005 local terms energy: -150.199067 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -563.162302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.162302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.431458 (E_RNA) where: Base-Base interactions energy: -414.481 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.001 local terms energy: -148.949089 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -46.716 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: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -494.217867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.217867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.860870 (E_RNA) where: Base-Base interactions energy: -376.307 where: short stacking energy: -133.513 Base-Backbone interact. energy: 0.366 local terms energy: -118.920153 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -478.632570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.632570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.724369 (E_RNA) where: Base-Base interactions energy: -367.707 where: short stacking energy: -138.330 Base-Backbone interact. energy: -0.350 local terms energy: -113.667076 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -606.184920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.184920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.261978 (E_RNA) where: Base-Base interactions energy: -433.600 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.008 local terms energy: -172.653647 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -581.259824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.259824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.351317 (E_RNA) where: Base-Base interactions energy: -425.919 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.299 local terms energy: -155.134114 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -48.093 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: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -595.661406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.661406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.023204 (E_RNA) where: Base-Base interactions energy: -434.000 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.042 local terms energy: -161.981333 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -586.024505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.024505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.577496 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.001 local terms energy: -161.063042 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -50.981 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: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -566.092639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.092639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.286313 (E_RNA) where: Base-Base interactions energy: -416.075 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.001 local terms energy: -150.210141 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -539.988963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.988963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.952170 (E_RNA) where: Base-Base interactions energy: -395.969 where: short stacking energy: -142.431 Base-Backbone interact. energy: 0.286 local terms energy: -145.368378 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -559.097739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.097739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.464497 (E_RNA) where: Base-Base interactions energy: -411.019 where: short stacking energy: -147.959 Base-Backbone interact. energy: -0.578 local terms energy: -147.868042 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -565.396257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.396257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.778135 (E_RNA) where: Base-Base interactions energy: -417.128 where: short stacking energy: -156.495 Base-Backbone interact. energy: -0.001 local terms energy: -149.387829 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -486.662866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.662866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.021339 (E_RNA) where: Base-Base interactions energy: -368.100 where: short stacking energy: -138.706 Base-Backbone interact. energy: 0.849 local terms energy: -126.770425 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -504.581745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.581745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.678578 (E_RNA) where: Base-Base interactions energy: -383.078 where: short stacking energy: -133.871 Base-Backbone interact. energy: 1.265 local terms energy: -126.866263 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -607.479062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.479062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.720743 (E_RNA) where: Base-Base interactions energy: -439.081 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.004 local terms energy: -168.635829 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.026 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: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -598.101893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.101893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.513331 (E_RNA) where: Base-Base interactions energy: -438.616 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.001 local terms energy: -159.896862 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -582.299545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.299545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.598209 (E_RNA) where: Base-Base interactions energy: -434.358 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.004 local terms energy: -149.419822 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -588.674075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.674075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.941635 (E_RNA) where: Base-Base interactions energy: -434.243 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.025 local terms energy: -154.673430 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -568.392551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.392551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.157119 (E_RNA) where: Base-Base interactions energy: -423.647 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.041 local terms energy: -145.468375 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -572.015963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.015963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.335516 (E_RNA) where: Base-Base interactions energy: -418.136 where: short stacking energy: -155.910 Base-Backbone interact. energy: -0.001 local terms energy: -154.199210 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -545.604762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.604762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.021157 (E_RNA) where: Base-Base interactions energy: -410.130 where: short stacking energy: -155.716 Base-Backbone interact. energy: -0.468 local terms energy: -135.423497 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -563.615352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.615352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.627738 (E_RNA) where: Base-Base interactions energy: -414.924 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.211 local terms energy: -149.492681 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -490.864055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.864055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.336004 (E_RNA) where: Base-Base interactions energy: -379.501 where: short stacking energy: -130.848 Base-Backbone interact. energy: 0.501 local terms energy: -112.335547 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -491.756944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.756944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.532798 (E_RNA) where: Base-Base interactions energy: -380.466 where: short stacking energy: -138.626 Base-Backbone interact. energy: -0.504 local terms energy: -114.562661 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -609.809587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.809587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.116921 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.000 local terms energy: -171.021525 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -604.226999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.226999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.537954 (E_RNA) where: Base-Base interactions energy: -441.879 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.164 local terms energy: -162.494633 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -53.210 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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -592.614654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.614654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.703171 (E_RNA) where: Base-Base interactions energy: -436.885 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.003 local terms energy: -155.815065 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -48.820 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: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -567.889551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.889551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.009047 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.005 local terms energy: -139.995482 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -581.196550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.196550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.535182 (E_RNA) where: Base-Base interactions energy: -425.609 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.203 local terms energy: -155.722716 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -48.363 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: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -586.285479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.285479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.567654 (E_RNA) where: Base-Base interactions energy: -423.920 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.246 local terms energy: -162.401616 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.354 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: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -573.351582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.351582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.089888 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.000 local terms energy: -150.701980 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -535.855137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.855137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.740772 (E_RNA) where: Base-Base interactions energy: -395.960 where: short stacking energy: -150.285 Base-Backbone interact. energy: 0.429 local terms energy: -142.209200 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 1.886 (S_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: 474 Temperature: 1.300000 Total energy: -510.596992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.596992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.784273 (E_RNA) where: Base-Base interactions energy: -372.274 where: short stacking energy: -136.112 Base-Backbone interact. energy: 3.582 local terms energy: -145.092479 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 3.187 (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: 474 Temperature: 1.350000 Total energy: -465.745859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.745859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.926325 (E_RNA) where: Base-Base interactions energy: -356.583 where: short stacking energy: -138.084 Base-Backbone interact. energy: -0.817 local terms energy: -114.526466 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -613.622177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.622177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.790935 (E_RNA) where: Base-Base interactions energy: -453.568 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.001 local terms energy: -160.221966 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -596.988142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.988142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.244455 (E_RNA) where: Base-Base interactions energy: -441.766 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.004 local terms energy: -155.474308 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -602.644002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.644002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.932598 (E_RNA) where: Base-Base interactions energy: -439.857 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.290 local terms energy: -162.785463 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -50.370 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: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -584.746468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.746468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.128149 (E_RNA) where: Base-Base interactions energy: -426.576 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.000 local terms energy: -158.552182 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -564.882287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.882287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.884197 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -155.350 Base-Backbone interact. energy: -0.001 local terms energy: -137.967222 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 1.002 (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: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -566.236485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.236485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.386078 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.001 local terms energy: -142.894070 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -567.118592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.118592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.354561 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.000 local terms energy: -149.929929 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -520.622272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.622272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.774801 (E_RNA) where: Base-Base interactions energy: -387.746 where: short stacking energy: -149.703 Base-Backbone interact. energy: 2.324 local terms energy: -136.352724 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -493.202807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.202807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.792430 (E_RNA) where: Base-Base interactions energy: -378.871 where: short stacking energy: -132.033 Base-Backbone interact. energy: -0.407 local terms energy: -114.515098 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -463.189309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.189309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.686933 (E_RNA) where: Base-Base interactions energy: -352.080 where: short stacking energy: -127.660 Base-Backbone interact. energy: 0.984 local terms energy: -115.590735 where: bonds (distance) C4'-P energy: -8.878 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -607.865756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.865756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.150666 (E_RNA) where: Base-Base interactions energy: -438.133 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.003 local terms energy: -170.014417 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -609.617801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.617801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.984503 (E_RNA) where: Base-Base interactions energy: -445.054 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.126 local terms energy: -164.803977 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -595.494082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.494082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.769833 (E_RNA) where: Base-Base interactions energy: -435.329 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.004 local terms energy: -160.437339 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -593.910866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.910866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.062622 (E_RNA) where: Base-Base interactions energy: -432.950 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.011 local terms energy: -161.102023 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -580.439689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.439689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.821875 (E_RNA) where: Base-Base interactions energy: -437.015 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.003 local terms energy: -144.605767 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.382 (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: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -560.727754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.727754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.948564 (E_RNA) where: Base-Base interactions energy: -422.203 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.045 local terms energy: -138.809929 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -518.010030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.010030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.215601 (E_RNA) where: Base-Base interactions energy: -387.617 where: short stacking energy: -144.412 Base-Backbone interact. energy: 1.256 local terms energy: -132.853966 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -563.593878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.593878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.827644 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -157.487 Base-Backbone interact. energy: 2.151 local terms energy: -147.978045 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -47.303 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: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -491.633344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.633344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.535485 (E_RNA) where: Base-Base interactions energy: -366.859 where: short stacking energy: -132.448 Base-Backbone interact. energy: 0.520 local terms energy: -128.196069 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -492.542429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.542429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.766280 (E_RNA) where: Base-Base interactions energy: -374.084 where: short stacking energy: -131.457 Base-Backbone interact. energy: -1.351 local terms energy: -121.330868 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -609.027814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.027814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.319721 (E_RNA) where: Base-Base interactions energy: -441.569 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.005 local terms energy: -167.745708 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -605.816867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.816867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.965620 (E_RNA) where: Base-Base interactions energy: -445.704 where: short stacking energy: -170.982 Base-Backbone interact. energy: -0.001 local terms energy: -160.260307 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -49.662 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: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -595.767801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.767801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.892948 (E_RNA) where: Base-Base interactions energy: -441.507 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.001 local terms energy: -154.385433 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -587.816722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.816722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.064675 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.001 local terms energy: -153.800085 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -573.393167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.393167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.689859 (E_RNA) where: Base-Base interactions energy: -417.483 where: short stacking energy: -154.751 Base-Backbone interact. energy: -0.294 local terms energy: -155.913191 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -48.440 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: 477 Temperature: 1.150000 Total energy: -550.141318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.141318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.660218 (E_RNA) where: Base-Base interactions energy: -406.654 where: short stacking energy: -144.601 Base-Backbone interact. energy: -0.079 local terms energy: -143.927391 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -42.430 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: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -569.141694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.141694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.265463 (E_RNA) where: Base-Base interactions energy: -421.597 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.002 local terms energy: -148.409072 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -554.788035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.788035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.278665 (E_RNA) where: Base-Base interactions energy: -406.327 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.250 local terms energy: -148.702280 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -500.686192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.686192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.682640 (E_RNA) where: Base-Base interactions energy: -381.915 where: short stacking energy: -135.713 Base-Backbone interact. energy: 2.880 local terms energy: -122.648061 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -38.733 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: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -509.558063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.558063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.118601 (E_RNA) where: Base-Base interactions energy: -383.303 where: short stacking energy: -136.851 Base-Backbone interact. energy: 2.258 local terms energy: -129.072815 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -614.413540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.413540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.637534 (E_RNA) where: Base-Base interactions energy: -449.925 where: short stacking energy: -175.404 Base-Backbone interact. energy: -0.117 local terms energy: -164.595597 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -602.560765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.560765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.976493 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.211 local terms energy: -162.325958 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -590.612241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.612241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719725 (E_RNA) where: Base-Base interactions energy: -434.027 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.133 local terms energy: -156.559182 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -49.371 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: 478 Temperature: 1.050000 Total energy: -596.099021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.099021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.191856 (E_RNA) where: Base-Base interactions energy: -436.944 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.041 local terms energy: -159.360381 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -574.091799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.091799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.427077 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.044 local terms energy: -149.577501 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -539.728131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.728131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.072222 (E_RNA) where: Base-Base interactions energy: -412.729 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.917 local terms energy: -126.426355 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -38.214 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: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -560.194480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.194480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.429337 (E_RNA) where: Base-Base interactions energy: -416.717 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.049 local terms energy: -143.663424 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -551.321323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.321323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.552569 (E_RNA) where: Base-Base interactions energy: -416.471 where: short stacking energy: -151.155 Base-Backbone interact. energy: -0.325 local terms energy: -134.756547 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -514.249085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.249085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.168049 (E_RNA) where: Base-Base interactions energy: -388.134 where: short stacking energy: -136.548 Base-Backbone interact. energy: 2.402 local terms energy: -129.436592 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -482.025239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.025239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.307515 (E_RNA) where: Base-Base interactions energy: -366.133 where: short stacking energy: -136.403 Base-Backbone interact. energy: -0.137 local terms energy: -120.037148 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 4.282 (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: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -607.350023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.350023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.836804 (E_RNA) where: Base-Base interactions energy: -445.188 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.014 local terms energy: -162.635312 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -49.984 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: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -596.207037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.207037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.558268 (E_RNA) where: Base-Base interactions energy: -437.987 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.157 local terms energy: -159.896809 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -598.769584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.769584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.047853 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -162.772 Base-Backbone interact. energy: 0.430 local terms energy: -168.903819 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -595.421737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.421737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.503196 (E_RNA) where: Base-Base interactions energy: -439.888 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.000 local terms energy: -155.614537 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -49.090 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: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -578.350434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.350434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.978728 (E_RNA) where: Base-Base interactions energy: -431.749 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.001 local terms energy: -147.228714 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -551.620721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.620721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.707631 (E_RNA) where: Base-Base interactions energy: -414.780 where: short stacking energy: -151.948 Base-Backbone interact. energy: 5.274 local terms energy: -143.201932 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -555.306482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.306482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.888694 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.047 local terms energy: -143.484745 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -47.408 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: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -546.849217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.849217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.167963 (E_RNA) where: Base-Base interactions energy: -401.864 where: short stacking energy: -153.208 Base-Backbone interact. energy: -0.027 local terms energy: -145.276519 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -48.557 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: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -504.447125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.447125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.596117 (E_RNA) where: Base-Base interactions energy: -385.343 where: short stacking energy: -143.028 Base-Backbone interact. energy: 2.783 local terms energy: -123.036470 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -40.079 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: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -488.283753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.283753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.291768 (E_RNA) where: Base-Base interactions energy: -363.583 where: short stacking energy: -137.283 Base-Backbone interact. energy: 1.901 local terms energy: -128.609287 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -596.850466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.850466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.146414 (E_RNA) where: Base-Base interactions energy: -441.492 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.003 local terms energy: -156.763778 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -597.924045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.924045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.031411 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.001 local terms energy: -156.069166 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -588.346130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.346130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.708910 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.043 local terms energy: -154.880161 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -47.848 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: 480 Temperature: 1.050000 Total energy: -589.329703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.329703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.681669 (E_RNA) where: Base-Base interactions energy: -439.689 where: short stacking energy: -169.564 Base-Backbone interact. energy: -0.001 local terms energy: -149.991766 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -558.761074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.761074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.948619 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -152.569 Base-Backbone interact. energy: -1.288 local terms energy: -135.982641 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -575.083397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.083397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.690357 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.042 local terms energy: -156.395827 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -560.529400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.529400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.577017 (E_RNA) where: Base-Base interactions energy: -411.305 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.290 local terms energy: -150.080321 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -552.468733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.468733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.028840 (E_RNA) where: Base-Base interactions energy: -406.365 where: short stacking energy: -146.855 Base-Backbone interact. energy: -0.020 local terms energy: -146.644255 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -490.899006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.899006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.030548 (E_RNA) where: Base-Base interactions energy: -357.855 where: short stacking energy: -131.835 Base-Backbone interact. energy: -1.175 local terms energy: -141.000679 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 9.132 (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: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -496.101878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.101878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.749860 (E_RNA) where: Base-Base interactions energy: -372.706 where: short stacking energy: -133.507 Base-Backbone interact. energy: -0.070 local terms energy: -124.974416 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -605.889386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.889386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.057874 (E_RNA) where: Base-Base interactions energy: -440.180 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.001 local terms energy: -169.008436 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -602.659972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.659972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.227893 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.000 local terms energy: -173.384035 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.257 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: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -585.531738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.531738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717392 (E_RNA) where: Base-Base interactions energy: -431.891 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.292 local terms energy: -153.533989 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.498 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: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -562.333975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.333975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.132477 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -146.275 Base-Backbone interact. energy: 0.729 local terms energy: -147.283104 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -39.768 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: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -579.277600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.277600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.368438 (E_RNA) where: Base-Base interactions energy: -436.919 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.002 local terms energy: -142.447512 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -47.735 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: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -570.458186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.458186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.580874 (E_RNA) where: Base-Base interactions energy: -417.086 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.002 local terms energy: -153.493523 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -571.747962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.747962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.939285 (E_RNA) where: Base-Base interactions energy: -419.681 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.216 local terms energy: -152.042370 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -553.255433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.255433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.622989 (E_RNA) where: Base-Base interactions energy: -412.460 where: short stacking energy: -150.070 Base-Backbone interact. energy: -0.005 local terms energy: -141.157856 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -45.609 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: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -524.589657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.589657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.154134 (E_RNA) where: Base-Base interactions energy: -390.261 where: short stacking energy: -136.694 Base-Backbone interact. energy: -1.537 local terms energy: -134.355895 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -488.992908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.992908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.300610 (E_RNA) where: Base-Base interactions energy: -371.524 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.057 local terms energy: -119.719274 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -608.581479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.581479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.874230 (E_RNA) where: Base-Base interactions energy: -445.621 where: short stacking energy: -169.346 Base-Backbone interact. energy: -0.000 local terms energy: -163.252960 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -604.797872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.797872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.085904 (E_RNA) where: Base-Base interactions energy: -449.643 where: short stacking energy: -174.945 Base-Backbone interact. energy: -0.042 local terms energy: -158.416731 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -586.600928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.600928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.794601 (E_RNA) where: Base-Base interactions energy: -430.453 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.001 local terms energy: -156.340416 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -547.695833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.695833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.825271 (E_RNA) where: Base-Base interactions energy: -406.286 where: short stacking energy: -144.636 Base-Backbone interact. energy: -0.336 local terms energy: -141.203419 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -40.908 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: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -567.146839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.146839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.535077 (E_RNA) where: Base-Base interactions energy: -413.100 where: short stacking energy: -153.356 Base-Backbone interact. energy: -0.004 local terms energy: -154.431821 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -579.360834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.360834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.663774 (E_RNA) where: Base-Base interactions energy: -426.937 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.000 local terms energy: -152.726930 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -572.147512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.147512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.035139 (E_RNA) where: Base-Base interactions energy: -421.935 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.003 local terms energy: -151.096931 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -49.015 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: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -571.788440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.788440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.198736 (E_RNA) where: Base-Base interactions energy: -424.947 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.002 local terms energy: -147.249997 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -47.600 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: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -521.936575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.936575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.490597 (E_RNA) where: Base-Base interactions energy: -383.633 where: short stacking energy: -143.203 Base-Backbone interact. energy: 1.330 local terms energy: -141.187668 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -477.977690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.977690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.304714 (E_RNA) where: Base-Base interactions energy: -359.034 where: short stacking energy: -133.947 Base-Backbone interact. energy: 0.782 local terms energy: -122.052507 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -612.525939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.525939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.667775 (E_RNA) where: Base-Base interactions energy: -445.100 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.001 local terms energy: -167.566429 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -52.103 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: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -600.483319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.483319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.760754 (E_RNA) where: Base-Base interactions energy: -440.001 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.621 local terms energy: -160.382696 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -604.282671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.282671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.408621 (E_RNA) where: Base-Base interactions energy: -432.339 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.453 local terms energy: -171.615917 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -50.059 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: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -601.193028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.193028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.665385 (E_RNA) where: Base-Base interactions energy: -428.642 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.041 local terms energy: -173.230681 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -552.641542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.641542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.877495 (E_RNA) where: Base-Base interactions energy: -406.141 where: short stacking energy: -148.101 Base-Backbone interact. energy: -0.332 local terms energy: -146.404918 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -570.647201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.647201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.727565 (E_RNA) where: Base-Base interactions energy: -424.847 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.001 local terms energy: -145.879427 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -562.316520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.316520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.917597 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -154.744 Base-Backbone interact. energy: -0.000 local terms energy: -154.136737 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -522.036622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.036622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.650024 (E_RNA) where: Base-Base interactions energy: -401.567 where: short stacking energy: -137.633 Base-Backbone interact. energy: 0.664 local terms energy: -121.746856 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -552.251282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.251282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.933421 (E_RNA) where: Base-Base interactions energy: -411.927 where: short stacking energy: -149.057 Base-Backbone interact. energy: -0.001 local terms energy: -141.081516 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -496.578899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.578899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.293693 (E_RNA) where: Base-Base interactions energy: -376.451 where: short stacking energy: -138.603 Base-Backbone interact. energy: 1.042 local terms energy: -123.883997 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -611.494570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.494570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.865237 (E_RNA) where: Base-Base interactions energy: -439.564 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.005 local terms energy: -172.295803 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -588.379301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.379301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.653496 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.001 local terms energy: -157.178239 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -592.152267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.152267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.661197 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.005 local terms energy: -166.278304 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -574.551923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.551923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.857172 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -156.881 Base-Backbone interact. energy: -0.002 local terms energy: -153.427671 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -551.896346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.896346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.363418 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -150.930 Base-Backbone interact. energy: 3.724 local terms energy: -140.460998 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -41.054 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: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -566.411558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.411558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.769097 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.003 local terms energy: -132.911062 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -514.581055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.581055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.454281 (E_RNA) where: Base-Base interactions energy: -384.335 where: short stacking energy: -136.898 Base-Backbone interact. energy: -1.416 local terms energy: -129.702921 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -547.147834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.147834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.259704 (E_RNA) where: Base-Base interactions energy: -412.152 where: short stacking energy: -160.016 Base-Backbone interact. energy: 2.319 local terms energy: -138.426507 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -544.881772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.881772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.638572 (E_RNA) where: Base-Base interactions energy: -413.216 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.001 local terms energy: -132.606156 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -490.377435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.377435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.796386 (E_RNA) where: Base-Base interactions energy: -370.188 where: short stacking energy: -138.686 Base-Backbone interact. energy: 0.631 local terms energy: -123.239578 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -38.050 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: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -612.896176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.896176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.149988 (E_RNA) where: Base-Base interactions energy: -442.268 where: short stacking energy: -173.931 Base-Backbone interact. energy: -0.004 local terms energy: -170.877802 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -605.584342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.584342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.774519 (E_RNA) where: Base-Base interactions energy: -441.792 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.211 local terms energy: -164.065896 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -600.603267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.603267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.866696 (E_RNA) where: Base-Base interactions energy: -439.296 where: short stacking energy: -170.934 Base-Backbone interact. energy: 0.416 local terms energy: -161.987275 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -48.827 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: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -584.278961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.278961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.943639 (E_RNA) where: Base-Base interactions energy: -427.921 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.002 local terms energy: -157.019851 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -552.841162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.841162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.821327 (E_RNA) where: Base-Base interactions energy: -404.939 where: short stacking energy: -150.427 Base-Backbone interact. energy: -0.937 local terms energy: -147.944474 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -579.853403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.853403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.177190 (E_RNA) where: Base-Base interactions energy: -418.466 where: short stacking energy: -157.650 Base-Backbone interact. energy: -0.186 local terms energy: -162.654474 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -525.847985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.847985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.500774 (E_RNA) where: Base-Base interactions energy: -379.529 where: short stacking energy: -137.200 Base-Backbone interact. energy: 0.437 local terms energy: -148.409100 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -569.190235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.190235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.514576 (E_RNA) where: Base-Base interactions energy: -418.114 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.060 local terms energy: -151.340451 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -545.861213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.861213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.277727 (E_RNA) where: Base-Base interactions energy: -406.307 where: short stacking energy: -145.090 Base-Backbone interact. energy: -0.013 local terms energy: -141.225103 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -473.804614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.804614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.267608 (E_RNA) where: Base-Base interactions energy: -354.221 where: short stacking energy: -129.349 Base-Backbone interact. energy: -0.560 local terms energy: -120.485847 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -613.525225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.525225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.701034 (E_RNA) where: Base-Base interactions energy: -452.461 where: short stacking energy: -173.202 Base-Backbone interact. energy: -0.091 local terms energy: -161.149250 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.339 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: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -594.522716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.522716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.638539 (E_RNA) where: Base-Base interactions energy: -434.102 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.003 local terms energy: -160.992958 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -587.489405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.489405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.199276 (E_RNA) where: Base-Base interactions energy: -431.699 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.017 local terms energy: -156.483707 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -48.293 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: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -578.168986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.168986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.308556 (E_RNA) where: Base-Base interactions energy: -431.781 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.001 local terms energy: -146.526578 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -584.216689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.216689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.021206 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.077 local terms energy: -161.416126 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -555.707098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.707098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.514028 (E_RNA) where: Base-Base interactions energy: -415.368 where: short stacking energy: -152.667 Base-Backbone interact. energy: 2.419 local terms energy: -143.564329 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -568.698050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.698050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.058235 (E_RNA) where: Base-Base interactions energy: -415.467 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.045 local terms energy: -153.546746 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -522.505394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.505394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.800384 (E_RNA) where: Base-Base interactions energy: -388.084 where: short stacking energy: -141.798 Base-Backbone interact. energy: -0.124 local terms energy: -135.592689 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -551.852484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.852484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.150505 (E_RNA) where: Base-Base interactions energy: -416.109 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.101 local terms energy: -136.079450 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -464.756314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.756314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.701936 (E_RNA) where: Base-Base interactions energy: -349.508 where: short stacking energy: -127.439 Base-Backbone interact. energy: -0.402 local terms energy: -118.792339 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -612.838709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.838709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.137415 (E_RNA) where: Base-Base interactions energy: -449.250 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.002 local terms energy: -163.885812 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -51.637 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: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -603.390188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.390188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.030809 (E_RNA) where: Base-Base interactions energy: -438.852 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.001 local terms energy: -165.178053 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -51.950 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: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -586.577213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.577213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.055476 (E_RNA) where: Base-Base interactions energy: -424.218 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.006 local terms energy: -162.831144 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -578.368603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.368603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.626051 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.004 local terms energy: -153.954690 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -587.508048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.508048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.742612 (E_RNA) where: Base-Base interactions energy: -427.186 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.002 local terms energy: -160.554828 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -47.491 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: 487 Temperature: 1.150000 Total energy: -566.361137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.361137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.807619 (E_RNA) where: Base-Base interactions energy: -416.640 where: short stacking energy: -159.343 Base-Backbone interact. energy: 0.367 local terms energy: -150.534893 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -538.549777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.549777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.967781 (E_RNA) where: Base-Base interactions energy: -399.205 where: short stacking energy: -145.092 Base-Backbone interact. energy: -0.487 local terms energy: -139.275739 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -36.749 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: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -559.970938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.970938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.680899 (E_RNA) where: Base-Base interactions energy: -411.969 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.320 local terms energy: -149.697136 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -511.660301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.660301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.744288 (E_RNA) where: Base-Base interactions energy: -378.840 where: short stacking energy: -138.676 Base-Backbone interact. energy: 2.945 local terms energy: -136.849699 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -462.649696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.649696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.816892 (E_RNA) where: Base-Base interactions energy: -353.582 where: short stacking energy: -132.757 Base-Backbone interact. energy: -1.488 local terms energy: -111.746451 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 4.167 (S_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: 488 Temperature: 0.900000 Total energy: -608.994586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.994586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.083570 (E_RNA) where: Base-Base interactions energy: -444.069 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.002 local terms energy: -165.013075 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -603.847919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.847919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.177904 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.000 local terms energy: -168.976631 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -49.288 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: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -591.149239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.149239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.620182 (E_RNA) where: Base-Base interactions energy: -437.357 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.044 local terms energy: -154.219618 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -590.083103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.083103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.606875 (E_RNA) where: Base-Base interactions energy: -430.607 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.001 local terms energy: -159.999257 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.024 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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -585.000938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.000938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.102356 (E_RNA) where: Base-Base interactions energy: -433.683 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.122 local terms energy: -151.297318 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -47.880 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: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -565.532286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.532286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.948199 (E_RNA) where: Base-Base interactions energy: -421.815 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.007 local terms energy: -144.126251 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -573.087066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.087066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.301921 (E_RNA) where: Base-Base interactions energy: -415.055 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.283 local terms energy: -161.188729 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -543.209211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.209211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.193106 (E_RNA) where: Base-Base interactions energy: -407.328 where: short stacking energy: -147.968 Base-Backbone interact. energy: 1.226 local terms energy: -138.091353 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -465.404684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.404684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.242543 (E_RNA) where: Base-Base interactions energy: -363.048 where: short stacking energy: -124.228 Base-Backbone interact. energy: 0.307 local terms energy: -105.502142 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -519.260725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.260725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.592432 (E_RNA) where: Base-Base interactions energy: -383.138 where: short stacking energy: -137.398 Base-Backbone interact. energy: -0.326 local terms energy: -136.128429 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -38.749 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: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -603.189687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.189687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.434095 (E_RNA) where: Base-Base interactions energy: -440.442 where: short stacking energy: -172.874 Base-Backbone interact. energy: -0.002 local terms energy: -162.990528 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.935 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -607.458981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.458981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.639513 (E_RNA) where: Base-Base interactions energy: -438.812 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.003 local terms energy: -168.824995 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -594.209682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.209682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.443943 (E_RNA) where: Base-Base interactions energy: -435.501 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.001 local terms energy: -158.942621 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -50.430 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: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -596.857459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.857459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.428861 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.006 local terms energy: -162.007853 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -569.993572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.993572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.277182 (E_RNA) where: Base-Base interactions energy: -424.609 where: short stacking energy: -159.013 Base-Backbone interact. energy: 0.602 local terms energy: -146.270484 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -567.994004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.994004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.980444 (E_RNA) where: Base-Base interactions energy: -415.699 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.244 local terms energy: -154.956140 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -564.380468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.380468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.560101 (E_RNA) where: Base-Base interactions energy: -422.469 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.005 local terms energy: -142.086100 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -47.903 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: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -537.443955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.443955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.296519 (E_RNA) where: Base-Base interactions energy: -399.246 where: short stacking energy: -142.645 Base-Backbone interact. energy: -0.104 local terms energy: -139.945873 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -472.099733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.099733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.823868 (E_RNA) where: Base-Base interactions energy: -344.247 where: short stacking energy: -128.883 Base-Backbone interact. energy: -0.273 local terms energy: -136.304498 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -485.181669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.181669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.294594 (E_RNA) where: Base-Base interactions energy: -375.601 where: short stacking energy: -137.270 Base-Backbone interact. energy: -1.702 local terms energy: -109.991808 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -7.834 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -611.142175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.142175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.432158 (E_RNA) where: Base-Base interactions energy: -442.280 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.240 local terms energy: -168.912597 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -605.027815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.027815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.540191 (E_RNA) where: Base-Base interactions energy: -434.969 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.000 local terms energy: -170.571102 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -597.776910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.776910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.107159 (E_RNA) where: Base-Base interactions energy: -441.279 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.000 local terms energy: -156.828283 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -49.439 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: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -584.837147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.837147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.139951 (E_RNA) where: Base-Base interactions energy: -430.612 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.003 local terms energy: -154.525134 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -48.737 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: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -561.900912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.900912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.520469 (E_RNA) where: Base-Base interactions energy: -419.400 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.316 local terms energy: -145.433411 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -577.874002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.874002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.351262 (E_RNA) where: Base-Base interactions energy: -424.564 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.008 local terms energy: -153.779637 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -562.409554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.409554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.692891 (E_RNA) where: Base-Base interactions energy: -419.221 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.007 local terms energy: -143.464355 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -50.488 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: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -524.616329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.616329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.234784 (E_RNA) where: Base-Base interactions energy: -398.960 where: short stacking energy: -141.635 Base-Backbone interact. energy: 2.363 local terms energy: -128.638199 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -40.750 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: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -516.715448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.715448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.259046 (E_RNA) where: Base-Base interactions energy: -385.203 where: short stacking energy: -146.664 Base-Backbone interact. energy: -0.560 local terms energy: -132.496273 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -480.667328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.667328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.803474 (E_RNA) where: Base-Base interactions energy: -378.874 where: short stacking energy: -135.053 Base-Backbone interact. energy: 4.206 local terms energy: -108.135702 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -611.526172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.526172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.581683 (E_RNA) where: Base-Base interactions energy: -451.467 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.001 local terms energy: -160.114316 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -605.447316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.447316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.561044 (E_RNA) where: Base-Base interactions energy: -447.910 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.165 local terms energy: -158.148246 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -602.560160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.560160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.903545 (E_RNA) where: Base-Base interactions energy: -446.682 where: short stacking energy: -176.120 Base-Backbone interact. energy: -0.005 local terms energy: -156.216887 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -576.728103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.728103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.156911 (E_RNA) where: Base-Base interactions energy: -428.367 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.212 local terms energy: -148.577600 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -584.543121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.543121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.879260 (E_RNA) where: Base-Base interactions energy: -431.589 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.000 local terms energy: -153.392974 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -564.424575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.424575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.934489 (E_RNA) where: Base-Base interactions energy: -412.905 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.041 local terms energy: -151.988067 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -565.337648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.337648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.106017 (E_RNA) where: Base-Base interactions energy: -417.152 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.003 local terms energy: -148.951048 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -519.556903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.556903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.451741 (E_RNA) where: Base-Base interactions energy: -389.592 where: short stacking energy: -140.991 Base-Backbone interact. energy: 0.194 local terms energy: -131.054033 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -39.825 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: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -517.062528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.062528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.279504 (E_RNA) where: Base-Base interactions energy: -387.255 where: short stacking energy: -143.678 Base-Backbone interact. energy: 4.929 local terms energy: -136.953847 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -480.410825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.410825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.400683 (E_RNA) where: Base-Base interactions energy: -360.878 where: short stacking energy: -129.294 Base-Backbone interact. energy: 3.716 local terms energy: -125.238513 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -602.233717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.233717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.329093 (E_RNA) where: Base-Base interactions energy: -438.969 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.279 local terms energy: -163.918484 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -594.489941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.489941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.001141 (E_RNA) where: Base-Base interactions energy: -436.738 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.054 local terms energy: -158.208968 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -593.173643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.173643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.583844 (E_RNA) where: Base-Base interactions energy: -439.287 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.000 local terms energy: -154.296431 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -587.991263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.991263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.324589 (E_RNA) where: Base-Base interactions energy: -441.829 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.002 local terms energy: -146.493769 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -47.830 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: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -566.128529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.128529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.713130 (E_RNA) where: Base-Base interactions energy: -420.343 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.003 local terms energy: -146.366685 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -563.424258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.424258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.045376 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.635 local terms energy: -145.803134 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -563.038903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.038903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.515423 (E_RNA) where: Base-Base interactions energy: -428.739 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.004 local terms energy: -134.772270 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -47.568 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: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -511.448434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.448434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.647150 (E_RNA) where: Base-Base interactions energy: -392.435 where: short stacking energy: -142.468 Base-Backbone interact. energy: 0.085 local terms energy: -122.296413 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -519.030047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.030047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.724397 (E_RNA) where: Base-Base interactions energy: -392.560 where: short stacking energy: -143.567 Base-Backbone interact. energy: 1.006 local terms energy: -128.169727 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -489.888452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.888452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.630406 (E_RNA) where: Base-Base interactions energy: -363.969 where: short stacking energy: -135.207 Base-Backbone interact. energy: 3.332 local terms energy: -130.993841 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -613.255269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.255269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.426088 (E_RNA) where: Base-Base interactions energy: -447.859 where: short stacking energy: -171.175 Base-Backbone interact. energy: -0.001 local terms energy: -165.566078 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -599.352615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.352615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.644750 (E_RNA) where: Base-Base interactions energy: -435.914 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.587 local terms energy: -163.142967 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -586.903694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.903694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.381382 (E_RNA) where: Base-Base interactions energy: -421.453 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.001 local terms energy: -165.926548 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -591.694826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.694826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.771169 (E_RNA) where: Base-Base interactions energy: -433.247 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.000 local terms energy: -158.523788 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -565.707043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.707043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.378675 (E_RNA) where: Base-Base interactions energy: -420.857 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.002 local terms energy: -145.519661 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -565.902130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.902130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.836434 (E_RNA) where: Base-Base interactions energy: -420.165 where: short stacking energy: -156.874 Base-Backbone interact. energy: -0.637 local terms energy: -146.428933 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -564.183157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.183157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.790659 (E_RNA) where: Base-Base interactions energy: -419.492 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.008 local terms energy: -145.290204 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -511.161805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.161805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.964398 (E_RNA) where: Base-Base interactions energy: -390.253 where: short stacking energy: -137.574 Base-Backbone interact. energy: 3.234 local terms energy: -124.945517 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -36.490 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: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -519.152619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.152619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.128675 (E_RNA) where: Base-Base interactions energy: -386.343 where: short stacking energy: -136.817 Base-Backbone interact. energy: 0.242 local terms energy: -134.028367 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -509.239367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.239367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.001031 (E_RNA) where: Base-Base interactions energy: -376.834 where: short stacking energy: -140.787 Base-Backbone interact. energy: 1.796 local terms energy: -136.962973 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -609.553846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.553846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.910890 (E_RNA) where: Base-Base interactions energy: -447.648 where: short stacking energy: -173.034 Base-Backbone interact. energy: -0.280 local terms energy: -161.983746 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -50.771 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: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -590.721898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.721898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.122480 (E_RNA) where: Base-Base interactions energy: -429.499 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.003 local terms energy: -161.620392 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -51.226 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: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -591.085829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.085829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.439382 (E_RNA) where: Base-Base interactions energy: -428.545 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.005 local terms energy: -162.889672 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -47.957 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: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -586.709646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.709646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.998051 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.001 local terms energy: -155.400837 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -568.974051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.974051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.382826 (E_RNA) where: Base-Base interactions energy: -420.022 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.016 local terms energy: -150.023173 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -551.457400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.457400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.424494 (E_RNA) where: Base-Base interactions energy: -412.487 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.300 local terms energy: -139.637064 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -563.280693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.280693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.696900 (E_RNA) where: Base-Base interactions energy: -414.241 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.004 local terms energy: -149.451566 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -514.870708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.870708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.535279 (E_RNA) where: Base-Base interactions energy: -382.383 where: short stacking energy: -131.700 Base-Backbone interact. energy: 0.197 local terms energy: -133.349545 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -521.189368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.189368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.936423 (E_RNA) where: Base-Base interactions energy: -372.254 where: short stacking energy: -140.385 Base-Backbone interact. energy: -0.943 local terms energy: -148.739419 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -503.799540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.799540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.094955 (E_RNA) where: Base-Base interactions energy: -376.469 where: short stacking energy: -130.995 Base-Backbone interact. energy: -0.983 local terms energy: -129.643909 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -606.880671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.880671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.996509 (E_RNA) where: Base-Base interactions energy: -449.279 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.002 local terms energy: -157.715109 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -51.304 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: 495 Temperature: 0.950000 Total energy: -600.722504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.722504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.002024 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -167.232 Base-Backbone interact. energy: -1.075 local terms energy: -161.189211 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -585.341416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.341416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.656626 (E_RNA) where: Base-Base interactions energy: -435.158 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.001 local terms energy: -150.497508 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -593.942842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.942842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.551906 (E_RNA) where: Base-Base interactions energy: -427.840 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.000 local terms energy: -166.711745 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -48.938 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: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -564.387276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.387276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.898960 (E_RNA) where: Base-Base interactions energy: -413.449 where: short stacking energy: -152.803 Base-Backbone interact. energy: 0.222 local terms energy: -151.672631 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -574.836775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.836775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.343856 (E_RNA) where: Base-Base interactions energy: -418.513 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.001 local terms energy: -156.829638 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -46.664 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: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -560.684949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.684949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.149586 (E_RNA) where: Base-Base interactions energy: -409.611 where: short stacking energy: -158.102 Base-Backbone interact. energy: 0.181 local terms energy: -151.719033 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.764 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: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -515.413408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.413408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.101347 (E_RNA) where: Base-Base interactions energy: -382.229 where: short stacking energy: -142.157 Base-Backbone interact. energy: -0.330 local terms energy: -133.542742 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -40.866 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: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -507.270919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.270919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.813638 (E_RNA) where: Base-Base interactions energy: -378.562 where: short stacking energy: -147.126 Base-Backbone interact. energy: -2.516 local terms energy: -128.734865 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -38.094 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: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -491.677231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.677231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.517495 (E_RNA) where: Base-Base interactions energy: -366.013 where: short stacking energy: -128.622 Base-Backbone interact. energy: 0.512 local terms energy: -127.016154 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -38.196 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: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -612.264494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.264494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.565992 (E_RNA) where: Base-Base interactions energy: -447.345 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.280 local terms energy: -164.941182 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -597.659868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.659868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.009703 (E_RNA) where: Base-Base interactions energy: -448.763 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.455 local terms energy: -148.790939 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -594.887766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.887766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.284942 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.001 local terms energy: -163.897536 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -588.030473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.030473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.544129 (E_RNA) where: Base-Base interactions energy: -433.699 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.004 local terms energy: -154.841006 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -571.423089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.423089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.804797 (E_RNA) where: Base-Base interactions energy: -426.750 where: short stacking energy: -155.517 Base-Backbone interact. energy: -0.007 local terms energy: -145.582278 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -569.221158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.221158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.611452 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.005 local terms energy: -146.245541 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -48.777 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: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -513.474883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.474883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.607899 (E_RNA) where: Base-Base interactions energy: -372.954 where: short stacking energy: -133.527 Base-Backbone interact. energy: -0.983 local terms energy: -142.671076 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -553.108654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.108654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.537658 (E_RNA) where: Base-Base interactions energy: -411.306 where: short stacking energy: -151.294 Base-Backbone interact. energy: -0.001 local terms energy: -142.230477 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -508.438484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.438484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.324762 (E_RNA) where: Base-Base interactions energy: -392.205 where: short stacking energy: -146.165 Base-Backbone interact. energy: -1.128 local terms energy: -117.991698 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -38.253 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: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -487.997788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.997788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.280231 (E_RNA) where: Base-Base interactions energy: -376.599 where: short stacking energy: -137.098 Base-Backbone interact. energy: 1.137 local terms energy: -114.818235 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -12.161 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -608.090306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.090306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.478121 (E_RNA) where: Base-Base interactions energy: -444.492 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.009 local terms energy: -163.976690 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -49.841 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: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -601.274633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.274633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.574083 (E_RNA) where: Base-Base interactions energy: -433.042 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.577 local terms energy: -167.955819 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -591.741575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.741575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.958118 (E_RNA) where: Base-Base interactions energy: -427.852 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.165 local terms energy: -163.940812 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -581.630545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.630545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.016429 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.001 local terms energy: -148.519725 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -48.382 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: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -571.331556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.331556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038673 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.004 local terms energy: -148.673837 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -582.682973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.682973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.079984 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.123 local terms energy: -154.783823 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -518.547954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.547954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.811487 (E_RNA) where: Base-Base interactions energy: -377.634 where: short stacking energy: -138.140 Base-Backbone interact. energy: -0.836 local terms energy: -141.341203 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -40.590 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: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -557.627272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.627272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.498670 (E_RNA) where: Base-Base interactions energy: -415.798 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.001 local terms energy: -142.699194 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -496.289344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.289344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.773512 (E_RNA) where: Base-Base interactions energy: -388.954 where: short stacking energy: -136.173 Base-Backbone interact. energy: 0.290 local terms energy: -109.109048 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -498.900769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.900769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.546506 (E_RNA) where: Base-Base interactions energy: -379.581 where: short stacking energy: -136.502 Base-Backbone interact. energy: 2.942 local terms energy: -125.907596 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -611.055702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.055702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.243514 (E_RNA) where: Base-Base interactions energy: -443.180 where: short stacking energy: -171.900 Base-Backbone interact. energy: -0.000 local terms energy: -168.062941 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -595.763266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.763266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.309173 (E_RNA) where: Base-Base interactions energy: -440.972 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.002 local terms energy: -155.334725 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -591.349805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.349805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.441461 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.002 local terms energy: -164.475801 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -579.271787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.271787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.390585 (E_RNA) where: Base-Base interactions energy: -426.149 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.281 local terms energy: -153.197389 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -588.996832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.996832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.390668 (E_RNA) where: Base-Base interactions energy: -428.720 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.290 local terms energy: -160.380608 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.420 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: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -569.874879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.874879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.145641 (E_RNA) where: Base-Base interactions energy: -428.345 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.044 local terms energy: -141.756898 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -48.360 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: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -563.064181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.064181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.484321 (E_RNA) where: Base-Base interactions energy: -420.860 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.157 local terms energy: -142.467888 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -523.797457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.797457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.868184 (E_RNA) where: Base-Base interactions energy: -396.624 where: short stacking energy: -145.977 Base-Backbone interact. energy: -0.327 local terms energy: -127.916655 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -37.333 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: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -511.562131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.562131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.710493 (E_RNA) where: Base-Base interactions energy: -393.213 where: short stacking energy: -142.505 Base-Backbone interact. energy: 2.633 local terms energy: -122.130722 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -476.501818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.501818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.886165 (E_RNA) where: Base-Base interactions energy: -358.934 where: short stacking energy: -133.709 Base-Backbone interact. energy: 0.540 local terms energy: -120.492178 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -607.294475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.294475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.465769 (E_RNA) where: Base-Base interactions energy: -444.998 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.156 local terms energy: -162.311273 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -594.061567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.061567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.488976 (E_RNA) where: Base-Base interactions energy: -431.564 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.001 local terms energy: -162.923689 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -604.733646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.733646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.937068 (E_RNA) where: Base-Base interactions energy: -444.134 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.042 local terms energy: -160.760893 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -52.479 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: 499 Temperature: 1.050000 Total energy: -587.026654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.026654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.434287 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.290 local terms energy: -154.847164 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -565.816616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.816616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.470481 (E_RNA) where: Base-Base interactions energy: -418.761 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.123 local terms energy: -152.811012 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -566.118771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.118771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.980347 (E_RNA) where: Base-Base interactions energy: -424.951 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.005 local terms energy: -142.024103 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -48.833 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: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -566.701886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.701886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.266597 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.041 local terms energy: -141.626773 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -48.469 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: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -513.465196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.465196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.981058 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -137.404 Base-Backbone interact. energy: -2.015 local terms energy: -137.888802 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -497.859567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.859567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.225643 (E_RNA) where: Base-Base interactions energy: -382.250 where: short stacking energy: -139.044 Base-Backbone interact. energy: -1.156 local terms energy: -116.819630 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -490.902465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.902465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.218654 (E_RNA) where: Base-Base interactions energy: -372.818 where: short stacking energy: -135.474 Base-Backbone interact. energy: -0.696 local terms energy: -121.705038 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -602.173869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.173869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.350353 (E_RNA) where: Base-Base interactions energy: -437.508 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.001 local terms energy: -164.841311 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -605.383305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.383305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.635517 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.084 local terms energy: -171.673234 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -50.753 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: 500 Temperature: 1.000000 Total energy: -589.051405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.051405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.503414 (E_RNA) where: Base-Base interactions energy: -430.414 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.165 local terms energy: -158.923715 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -586.058785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.058785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.133269 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.003 local terms energy: -158.360476 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -580.144246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.144246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.371182 (E_RNA) where: Base-Base interactions energy: -428.364 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.640 local terms energy: -151.367127 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -49.243 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: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -554.412280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.412280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.864260 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.047 local terms energy: -138.366908 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -43.017 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: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -561.042048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.042048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.786289 (E_RNA) where: Base-Base interactions energy: -405.335 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.000 local terms energy: -156.451005 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -47.640 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: 500 Temperature: 1.250000 Total energy: -511.332109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.332109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.330494 (E_RNA) where: Base-Base interactions energy: -372.275 where: short stacking energy: -131.854 Base-Backbone interact. energy: 2.280 local terms energy: -142.335146 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -39.923 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: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -513.304825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.304825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.719014 (E_RNA) where: Base-Base interactions energy: -388.238 where: short stacking energy: -146.116 Base-Backbone interact. energy: 2.730 local terms energy: -129.211197 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -491.108220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.108220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.438403 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -144.136 Base-Backbone interact. energy: 6.891 local terms energy: -124.085487 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -597.381399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.381399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.688630 (E_RNA) where: Base-Base interactions energy: -437.144 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.708 local terms energy: -159.836703 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -609.765459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.765459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.043276 (E_RNA) where: Base-Base interactions energy: -446.927 where: short stacking energy: -171.520 Base-Backbone interact. energy: -0.002 local terms energy: -163.114836 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -50.074 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: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -582.116077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.116077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.530654 (E_RNA) where: Base-Base interactions energy: -432.989 where: short stacking energy: -166.739 Base-Backbone interact. energy: 0.415 local terms energy: -149.956842 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -51.090 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: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -579.403480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.403480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.642419 (E_RNA) where: Base-Base interactions energy: -436.143 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.004 local terms energy: -143.495195 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -47.731 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: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -573.203104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.203104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.604302 (E_RNA) where: Base-Base interactions energy: -417.036 where: short stacking energy: -151.854 Base-Backbone interact. energy: -0.003 local terms energy: -156.565129 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -50.083 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: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -571.216477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.216477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.400435 (E_RNA) where: Base-Base interactions energy: -419.061 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.005 local terms energy: -152.333988 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -566.214972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.214972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.577311 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.001 local terms energy: -134.706417 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -45.616 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: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -513.312972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.312972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.845810 (E_RNA) where: Base-Base interactions energy: -382.742 where: short stacking energy: -140.388 Base-Backbone interact. energy: -1.364 local terms energy: -130.740282 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 1.533 (S_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: 501 Temperature: 1.300000 Total energy: -496.884399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.884399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.046880 (E_RNA) where: Base-Base interactions energy: -378.571 where: short stacking energy: -148.440 Base-Backbone interact. energy: -0.084 local terms energy: -120.391136 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -457.024877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.024877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.514326 (E_RNA) where: Base-Base interactions energy: -336.602 where: short stacking energy: -127.721 Base-Backbone interact. energy: -0.212 local terms energy: -126.700274 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14184635 moves confirmed later: 14380850 all moves confirmed: 28565485 percent of confirmed moves: 3.570686 current total energy: -578.829323 recalc. total energy: -578.829323 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14139781 moves confirmed later: 14334376 all moves confirmed: 28474157 percent of confirmed moves: 3.559270 current total energy: -559.980063 recalc. total energy: -559.980063 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14557799 moves confirmed later: 14766425 all moves confirmed: 29324224 percent of confirmed moves: 3.665528 current total energy: -551.637445 recalc. total energy: -551.637445 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 15921846 moves confirmed later: 16150624 all moves confirmed: 32072470 percent of confirmed moves: 4.009059 current total energy: -509.956203 recalc. total energy: -509.956203 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14248859 moves confirmed later: 14444071 all moves confirmed: 28692930 percent of confirmed moves: 3.586616 current total energy: -524.807123 recalc. total energy: -524.807123 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14305061 moves confirmed later: 14504766 all moves confirmed: 28809827 percent of confirmed moves: 3.601228 current total energy: -531.805561 recalc. total energy: -531.805561 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14556112 moves confirmed later: 14751756 all moves confirmed: 29307868 percent of confirmed moves: 3.663483 current total energy: -513.107832 recalc. total energy: -513.107832 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 16628733 moves confirmed later: 16879668 all moves confirmed: 33508401 percent of confirmed moves: 4.188550 current total energy: -451.479206 recalc. total energy: -451.479206 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 17488976 moves confirmed later: 17749474 all moves confirmed: 35238450 percent of confirmed moves: 4.404806 current total energy: -433.232081 recalc. total energy: -433.232081 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 17194643 moves confirmed later: 17458523 all moves confirmed: 34653166 percent of confirmed moves: 4.331646 current total energy: -378.207443 recalc. total energy: -378.207443 out arg RESULTS//1/ID_500-4f38a3b6_01 Time of doing 8000000 iterations: 8276.800 seconds